The s-Ordered Fock Space Projectors Gained by the General Ordering Theorem

International Nuclear Information System (INIS)

Shähandeh Farid; Bazrafkan Mohammad Reza; Ashrafi Mahmoud

2012-01-01

Employing the general ordering theorem (GOT), operational methods and incomplete 2-D Hermite polynomials, we derive the t-ordered expansion of Fock space projectors. Using the result, the general ordered form of the coherent state projectors is obtained. This indeed gives a new integration formula regarding incomplete 2-D Hermite polynomials. In addition, the orthogonality relation of the incomplete 2-D Hermite polynomials is derived to resolve Dattoli's failure

Fock exchange in meson theories of nuclei

International Nuclear Information System (INIS)

Bolsterli, M.

1986-01-01

The Fock exchange term in meson field theories of nuclear systems is shown to arise from a two-loop ground-state self-energy diagram. Evaluation of this diagram gives the relativistic or semirelativistic analog of the Fock exchange energy; it differs from the nucleon-nucleon Fock energy in including retardation effects. In finite meson-field theories of nuclear systems, the variational nature of the meson-field analog of the Hartree-Fock energy functional can be further elucidated. 4 refs

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

Higher Fock states and power counting in exclusive P-wave quarkonium decays

CERN Document Server

Bolz, J; Schuler, G A; Bolz, Jan; Kroll, Peter; Schuler, Gerhard A.

1998-01-01

Exclusive processes at large momentum transfer Q factor into perturbatively calculable short-distance parts and long-distance hadronic wave functions. Usually, only contributions from the leading Fock states have to be included to leading order in 1/Q. We show that for exclusive decays of P-wave quarkonia the contribution from the next-higher Fock state |Q Qbar g> contributes at the same order in 1/Q. We investigate how the constituent gluon attaches to the hard process in order to form colour-singlet final-state hadrons and argue that a single additional long-distance factor is sufficient to parametrize the size of its contribution. Incorporating transverse degrees of freedom and Sudakov factors, our results are perturbatively stable in the sense that soft phase-space contributions are largely suppressed. Explicit calculations yield good agreement with data on chi_{c J} decays into pairs of pions, kaons, and etas. We also comment on J/psi decays into two pions.

White noise calculus and Fock space

CERN Document Server

Obata, Nobuaki

1994-01-01

White Noise Calculus is a distribution theory on Gaussian space, proposed by T. Hida in 1975. This approach enables us to use pointwise defined creation and annihilation operators as well as the well-established theory of nuclear space.This self-contained monograph presents, for the first time, a systematic introduction to operator theory on fock space by means of white noise calculus. The goal is a comprehensive account of general expansion theory of Fock space operators and its applications. In particular,first order differential operators, Laplacians, rotation group, Fourier transform and their interrelations are discussed in detail w.r.t. harmonic analysis on Gaussian space. The mathematical formalism used here is based on distribution theory and functional analysis , prior knowledge of white noise calculus is not required.

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)

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

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

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

Studying medium effects with the optimized δ expansion

International Nuclear Information System (INIS)

Krein, G.; Menezes, D.P.; Nielsen, M.; Pinto, M.B.

1995-04-01

The possibility of using the optimized δ expansion for studying medium effects on hadronic properties in quark or nuclear matter is investigated. The δ expansion is employed to study density effects with two commonly used models in hadron and nuclear physics, the Nambu-Jona-Lasinio model for the dynamical chiral symmetry breaking and the Walecka model for the equation of state of nuclear matter. The results obtained with the δ expansion are compared to those obtained with the traditional Hartree-Fock approximation. Perspectives for using the δ expansion in other field theoretic models in hadron and nuclear physics are discussed. (author). 17 refs, 9 figs

Studying medium effects with the optimized {delta} expansion

Energy Technology Data Exchange (ETDEWEB)

Krein, G [Instituto de Fisica Teorica (IFT), Sao Paulo, SP (Brazil); Menezes, D P [Santa Catarina Univ., Florianopolis, SC (Brazil). Dept. de Fisica; Nielsen, M [Sao Paulo Univ., SP (Brazil). Inst. de Fisica; Pinto, M B [Montpellier-2 Univ., 34 (France). Lab. de Physique Mathematique

1995-04-01

The possibility of using the optimized {delta} expansion for studying medium effects on hadronic properties in quark or nuclear matter is investigated. The {delta} expansion is employed to study density effects with two commonly used models in hadron and nuclear physics, the Nambu-Jona-Lasinio model for the dynamical chiral symmetry breaking and the Walecka model for the equation of state of nuclear matter. The results obtained with the {delta} expansion are compared to those obtained with the traditional Hartree-Fock approximation. Perspectives for using the {delta} expansion in other field theoretic models in hadron and nuclear physics are discussed. (author). 17 refs, 9 figs.

Relativistic Dirac-Fock and many-body perturbation calculations on He, He-like ions, Ne, and Ar

International Nuclear Information System (INIS)

Ishikawa, Y.

1990-01-01

Relativistic Dirac-Fock and diagrammatic many-body perturbation-theory calculations have been performed on He, several He-like ions, Ne, and Ar. The no-pair Dirac-Coulomb Hamiltonian is taken as the starting point. A solution of the Dirac-Fock equations is obtained by analytic expansion in basis sets of Gaussian-type functions. Many-body perturbation improvements of Coulomb correlation are done to third order

Resonant state expansions

International Nuclear Information System (INIS)

Lind, P.

1993-02-01

The completeness properties of the discrete set of bound state, virtual states and resonances characterizing the system of a single nonrelativistic particle moving in a central cutoff potential is investigated. From a completeness relation in terms of these discrete states and complex scattering states one can derive several Resonant State Expansions (RSE). It is interesting to obtain purely discrete expansion which, if valid, would significantly simplify the treatment of the continuum. Such expansions can be derived using Mittag-Leffler (ML) theory for a cutoff potential and it would be nice to see if one can obtain the same expansions starting from an eigenfunction theory that is not restricted to a finite sphere. The RSE of Greens functions is especially important, e.g. in the continuum RPA (CRPA) method of treating giant resonances in nuclear physics. The convergence of RSE is studied in simple cases using square well wavefunctions in order to achieve high numerical accuracy. Several expansions can be derived from each other by using the theory of analytic functions and one can the see how to obtain a natural discretization of the continuum. Since the resonance wavefunctions are oscillating with an exponentially increasing amplitude, and therefore have to be interpreted through some regularization procedure, every statement made about quantities involving such states is checked by numerical calculations.Realistic nuclear wavefunctions, generated by a Wood-Saxon potential, are used to test also the usefulness of RSE in a realistic nuclear calculation. There are some fundamental differences between different symmetries of the integral contour that defines the continuum in RSE. One kind of symmetry is necessary to have an expansion of the unity operator that is idempotent. Another symmetry must be used if we want purely discrete expansions. These are found to be of the same form as given by ML. (29 refs.)

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

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

International Nuclear Information System (INIS)

Jiang Minhao; Meng Xujun

2005-01-01

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

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)

Physical Fock space of tensionless strings

CERN Document Server

Antoniadis, Ignatios; Antoniadis, Ignatios; Savvidy, George

2004-01-01

We study the physical Fock space of the tensionless string theory with perimeter action which has pure massless spectrum. The states are classified by the Wigner's little group for massless particles. The ground state contains infinite many massless fields of fixed helicity, the excitation levels realize CSR representations. We demonstrate that the first and the second excitation levels are physical null states.

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 many-body perturbation theory for nuclear ground-states

Directory of Open Access Journals (Sweden)

Alexander Tichai

2016-05-01

Full Text Available We investigate the order-by-order convergence behavior of many-body perturbation theory (MBPT as a simple and efficient tool to approximate the ground-state energy of closed-shell nuclei. To address the convergence properties directly, we explore perturbative corrections up to 30th order and highlight the role of the partitioning for convergence. The use of a simple Hartree–Fock solution for the unperturbed basis leads to a convergent MBPT series for soft interactions, in contrast to the divergent MBPT series obtained with a harmonic oscillator basis. For larger model spaces and heavier nuclei, where a direct high-order MBPT calculation is not feasible, we perform third-order calculations and compare to advanced ab initio coupled-cluster results for the same interactions and model spaces. We demonstrate that third-order MBPT provides ground-state energies for nuclei up into the tin isotopic chain in excellent agreement with the best available coupled-cluster calculations at a fraction of the computational cost.

Hartree–Fock many-body perturbation theory for nuclear ground-states

Energy Technology Data Exchange (ETDEWEB)

Tichai, Alexander, E-mail: alexander.tichai@physik.tu-darmstadt.de [Institut für Kernphysik, Technische Universität Darmstadt, 64289 Darmstadt (Germany); Langhammer, Joachim [Institut für Kernphysik, Technische Universität Darmstadt, 64289 Darmstadt (Germany); Binder, Sven [Department of Physics and Astronomy, University of Tennessee, Knoxville, TN 37996 (United States); Physics Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831 (United States); Roth, Robert, E-mail: robert.roth@physik.tu-darmstadt.de [Institut für Kernphysik, Technische Universität Darmstadt, 64289 Darmstadt (Germany)

2016-05-10

We investigate the order-by-order convergence behavior of many-body perturbation theory (MBPT) as a simple and efficient tool to approximate the ground-state energy of closed-shell nuclei. To address the convergence properties directly, we explore perturbative corrections up to 30th order and highlight the role of the partitioning for convergence. The use of a simple Hartree–Fock solution for the unperturbed basis leads to a convergent MBPT series for soft interactions, in contrast to the divergent MBPT series obtained with a harmonic oscillator basis. For larger model spaces and heavier nuclei, where a direct high-order MBPT calculation is not feasible, we perform third-order calculations and compare to advanced ab initio coupled-cluster results for the same interactions and model spaces. We demonstrate that third-order MBPT provides ground-state energies for nuclei up into the tin isotopic chain in excellent agreement with the best available coupled-cluster calculations at a fraction of the computational cost.

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

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

Science.gov (United States)

Hu, Jinniu; Toki, Hiroshi; Ogawa, Yoko

2013-10-01

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

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

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

International Nuclear Information System (INIS)

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

1994-01-01

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

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

Energy Technology Data Exchange (ETDEWEB)

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

2015-12-31

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

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

Parsing polarization squeezing into Fock layers

DEFF Research Database (Denmark)

Mueller, Christian R.; Madsen, Lars Skovgaard; Klimov, Andrei B.

2016-01-01

photon number do the methods coincide; when the photon number is indefinite, we parse the state in Fock layers, finding that substantially higher squeezing can be observed in some of the single layers. By capitalizing on the properties of the Husimi Q function, we map this notion onto the Poincare space......, providing a full account of the measured squeezing....

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

Territorial expansion and primary state formation.

Science.gov (United States)

Spencer, Charles S

2010-04-20

A major research problem in anthropology is the origin of the state and its bureaucratic form of governance. Of particular importance for evaluating theories of state origins are cases of primary state formation, whereby a first-generation state evolves without contact with any preexisting states. A general model of this process, the territorial-expansion model, is presented and assessed with archaeological data from six areas where primary states emerged in antiquity: Mesoamerica, Peru, Egypt, Mesopotamia, the Indus Valley, and China. In each case, the evidence shows a close correspondence in time between the first appearance of state institutions and the earliest expansion of the state's political-economic control to regions lying more than a day's round-trip from the capital. Although additional research will add detail and clarity to the empirical record, the results to date are consistent with the territorial-expansion model, which argues that the success of such long-distance expansion not only demanded the bureaucratization of central authority but also helped provide the resources necessary to underwrite this administrative transformation.

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

Quadratically convergent MCSCF scheme using Fock operators

International Nuclear Information System (INIS)

Das, G.

1981-01-01

A quadratically convergent formulation of the MCSCF method using Fock operators is presented. Among its advantages the present formulation is quadratically convergent unlike the earlier ones based on Fock operators. In contrast to other quadratically convergent schemes as well as the one based on generalized Brillouin's theorem, this method leads easily to a hybrid scheme where the weakly coupled orbitals (such as the core) are handled purely by Fock equations, while the rest of the orbitals are treated by a quadratically convergent approach with a truncated virtual space obtained by the use of the corresponding Fock equations

Superintegrability of the Fock-Darwin system

Science.gov (United States)

Drigho-Filho, E.; Kuru, Ş.; Negro, J.; Nieto, L. M.

2017-08-01

The Fock-Darwin system is analyzed from the point of view of its symmetry properties in the quantum and classical frameworks. The quantum Fock-Darwin system is known to have two sets of ladder operators, a fact which guarantees its solvability. We show that for rational values of the quotient of two relevant frequencies, this system is superintegrable, the quantum symmetries being responsible for the degeneracy of the energy levels. These symmetries are of higher order and close a polynomial algebra. In the classical case, the ladder operators are replaced by ladder functions and the symmetries by constants of motion. We also prove that the rational classical system is superintegrable and its trajectories are closed. The constants of motion are also generators of symmetry transformations in the phase space that have been integrated for some special cases. These transformations connect different trajectories with the same energy. The coherent states of the quantum superintegrable system are found and they reproduce the closed trajectories of the classical one.

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

Energy Technology Data Exchange (ETDEWEB)

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

2016-04-21

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

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

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)

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

Science.gov (United States)

Nascimento, Daniel R; DePrince, A Eugene

2018-05-08

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

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

International Nuclear Information System (INIS)

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

1992-11-01

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

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

Science.gov (United States)

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

2018-05-01

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

Dirac-Fock-Slater calculations on the geometric and electronic structure of neutral and multiply charged C60 fullerenes

International Nuclear Information System (INIS)

Bastug, T.; Kuerpick, P.; Meyer, J.; Sepp, W.; Fricke, B.; Rosen, A.

1997-01-01

Using a self-consistent relativistic molecular Dirac-Fock-Slater method we have determined the geometric structures and ionization energies of C 60 x t (x=0 endash 7). The lengths of the bonds for the pentagonal edge (single bonds) and the bonds shared by hexagonal rings (double bonds) are found to increase as a function of charge state with an expansion of the cage. The binding energy per atom of C 60 x t (x=0 endash 7) shows a quadratic dependence on the charge state of the C 60 cluster and an extrapolation to higher charge states reveals that C 60 x t should still be bound up to x=13. Charging of the clusters are analyzed using a classical capacitance model and compared with results from other calculations. Calculated ionization potentials are found to increase linearly with the charge while the available experimental data with comparatively big uncertainties indicate a small quadratic dependence. copyright 1997 The American Physical Society

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

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

Parallel scalability of Hartree-Fock calculations

Science.gov (United States)

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

2015-03-01

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

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

International Nuclear Information System (INIS)

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

1983-01-01

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

Hankel transforms in generalized Fock spaces

Directory of Open Access Journals (Sweden)

John Schmeelk

1994-01-01

Full Text Available A classical Fock space consists of functions of the form,ϕ↔(ϕ0,ϕ1,…,ϕq,where ϕ0∈ℂ and ϕq∈Lp(ℝq, q≥1. We will replace the ϕq, q≥1 with test functions having Hankel transforms. This space is a natural generalization of a classical Fock space as seen by expanding functionals having abstract Taylor Series. The particular coefficients of such series are multilinear functionals having distributions as their domain. Convergence requirements set forth are somewhat in the spirit of ultra differentiable functions and ultra distribution theory. The Hankel transform oftentimes implemented in Cauchy problems will be introduced into this setting. A theorem will be proven relating the convergence of the transform to the inductive limit parameter, s, which sweeps out a scale of generalized Fock spaces.

Coherence and entanglement in the ground state of a bosonic Josephson junction: From macroscopic Schroedinger cat states to separable Fock states

International Nuclear Information System (INIS)

Mazzarella, G.; Toigo, F.; Salasnich, L.; Parola, A.

2011-01-01

We consider a bosonic Josephson junction made of N ultracold and dilute atoms confined by a quasi-one-dimensional double-well potential within the two-site Bose-Hubbard model framework. The behavior of the system is investigated at zero temperature by varying the interatomic interaction from the strongly attractive regime to the repulsive one. We show that the ground state exhibits a crossover from a macroscopic Schroedinger-cat state to a separable Fock state through an atomic coherent regime. By diagonalizing the Bose-Hubbard Hamiltonian we characterize the emergence of the macroscopic cat states by calculating the Fisher information F, the coherence by means of the visibility α of the interference fringes in the momentum distribution, and the quantum correlations by using the entanglement entropy S. Both Fisher information and visibility are shown to be related to the ground-state energy by employing the Hellmann-Feynman theorem. This result, together with a perturbative calculation of the ground-state energy, allows simple analytical formulas for F and α to be obtained over a range of interactions, in excellent agreement with the exact diagonalization of the Bose-Hubbard Hamiltonian. In the attractive regime the entanglement entropy attains values very close to its upper limit for a specific interaction strength lying in the region where coherence is lost and self-trapping sets in.

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)

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

International Nuclear Information System (INIS)

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

2010-01-01

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

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

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)

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

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

Science.gov (United States)

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

2014-02-01

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

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

Modeling electron fractionalization with unconventional Fock spaces.

Science.gov (United States)

Cobanera, Emilio

2017-08-02

It is shown that certain fractionally-charged quasiparticles can be modeled on D-dimensional lattices in terms of unconventional yet simple Fock algebras of creation and annihilation operators. These unconventional Fock algebras are derived from the usual fermionic algebra by taking roots (the square root, cubic root, etc) of the usual fermionic creation and annihilation operators. If the fermions carry non-Abelian charges, then this approach fractionalizes the Abelian charges only. In particular, the mth-root of a spinful fermion carries charge e/m and spin 1/2. Just like taking a root of a complex number, taking a root of a fermion yields a mildly non-unique result. As a consequence, there are several possible choices of quantum exchange statistics for fermion-root quasiparticles. These choices are tied to the dimensionality [Formula: see text] of the lattice by basic physical considerations. One particular family of fermion-root quasiparticles is directly connected to the parafermion zero-energy modes expected to emerge in certain mesoscopic devices involving fractional quantum Hall states. Hence, as an application of potential mesoscopic interest, I investigate numerically the hybridization of Majorana and parafermion zero-energy edge modes caused by fractionalizing but charge-conserving tunneling.

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.)

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

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.

Quantum stochastic calculus in Fock space: A review

International Nuclear Information System (INIS)

Hudson, R.L.

1986-01-01

This paper presents a survey of the recently developed theory of quantum stochastic calculus in Boson Fock space, together with its applications. The work focuses on a non-commutative generalization of the classical Ito stochastic calculus of Brownian motion, which exploits to the full the Wiener-Segal duality transformation identifying the L 2 space of Wiener measure with a Boson Fock space. This Fock space emerges as the natural home of not only Brownian motion but also classical Poisson processes, and even of Fermionic processes of the type developed by Barnett et al. The principle physical application of the theory to the construction and characterization of unitary dilations of quantum dynamical semigroups is also described

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

Science.gov (United States)

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

2009-11-01

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

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

International Nuclear Information System (INIS)

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

1980-01-01

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

A semiclassical approach to many-body interference in Fock-space

Energy Technology Data Exchange (ETDEWEB)

Engl, Thomas

2015-11-01

Many-body systems draw ever more physicists' attention. Such an increase of interest often comes along with the development of new theoretical methods. In this thesis, a non-perturbative semiclassical approach is developed, which allows to analytically study many-body interference effects both in bosonic and fermionic Fock space and is expected to be applicable to many research areas in physics ranging from Quantum Optics and Ultracold Atoms to Solid State Theory and maybe even High Energy Physics. After the derivation of the semiclassical approximation, which is valid in the limit of large total number of particles, first applications manifesting the presence of many-body interference effects are shown. Some of them are confirmed numerically thus verifying the semiclassical predictions. Among these results are coherent back-/forward-scattering in bosonic and fermionic Fock space as well as a many-body spin echo, to name only the two most important ones.

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

Energy Technology Data Exchange (ETDEWEB)

Barbosa, Rugles Cesar

2002-07-01

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

Stability of the Hartree-Fock model with temperature

OpenAIRE

Dolbeault, Jean; Felmer, Patricio; Lewin, Mathieu

2008-01-01

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

TDHF simulation of the expansion of abraded nuclei

International Nuclear Information System (INIS)

Lacroix, D.; Chomaz, Ph.

1998-03-01

A recent interpretation of the caloric curve based on the expansion of the abraded spectator nuclear is re-analysed in the framework of the Time Dependent Hartree Fock (TDHF) evolution. It is shown that the TDHF dynamics can not be reduced to a single monopolar collective motion at moderate energy. The inclusion of other important collective degrees of freedom may lead to the dynamical creation of hollow structure. Then, low density regions could be locally reached after a long time by the creation of these exotic density profiles. The TDHF simulations do not confirm conclusions made when using an monopolar isentropic expansion. In particular the systematic of the minimum density reached during the expansion (the so-called turning points) appears to be different. (author)

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)

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

Science.gov (United States)

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

2014-08-01

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

Conditional generation of arbitrary multimode entangled states of light with linear optics

International Nuclear Information System (INIS)

Fiurasek, J.; Massar, S.; Cerf, N. J.

2003-01-01

We propose a universal scheme for the probabilistic generation of an arbitrary multimode entangled state of light with finite expansion in Fock basis. The suggested setup involves passive linear optics, single-photon sources, strong coherent laser beams, and photodetectors with single-photon resolution. The efficiency of this setup may be greatly enhanced if, in addition, a quantum memory is available

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...

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

Science.gov (United States)

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

2018-06-01

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

Microscopically-constrained Fock energy density functionals from chiral effective field theory. I. Two-nucleon interactions

International Nuclear Information System (INIS)

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

2011-01-01

The density matrix expansion (DME) of Negele and Vautherin is a convenient tool to map finite-range physics associated with vacuum two- and three-nucleon interactions into the form of a Skyrme-like energy density functional (EDF) with density-dependent couplings. In this work, we apply the improved formulation of the DME proposed recently in (arXiv:0910.4979) by Gebremariam et al. to the non-local Fock energy obtained from chiral effective field theory (EFT) two-nucleon (NN) interactions at next-to-next-to-leading-order (N 2 LO). The structure of the chiral interactions is such that each coupling in the DME Fock functional can be decomposed into a coupling constant arising from zero-range contact interactions and a coupling function of the density arising from the universal long-range pion exchanges. This motivates a new microscopically-guided Skyrme phenomenology where the density-dependent couplings associated with the underlying pion-exchange interactions are added to standard empirical Skyrme functionals, and the density-independent Skyrme parameters subsequently refit to data. A link to a downloadable Mathematica notebook containing the novel density-dependent couplings is provided.

Self-Adjointness Criterion for Operators in Fock Spaces

International Nuclear Information System (INIS)

Falconi, Marco

2015-01-01

In this paper we provide a criterion of essential self-adjointness for operators in the tensor product of a separable Hilbert space and a Fock space. The class of operators we consider may contain a self-adjoint part, a part that preserves the number of Fock space particles and a non-diagonal part that is at most quadratic with respect to the creation and annihilation operators. The hypotheses of the criterion are satisfied in several interesting applications

State Medicaid Expansion Tobacco Cessation Coverage and Number of Adult Smokers Enrolled in Expansion Coverage - United States, 2016.

Science.gov (United States)

DiGiulio, Anne; Haddix, Meredith; Jump, Zach; Babb, Stephen; Schecter, Anna; Williams, Kisha-Ann S; Asman, Kat; Armour, Brian S

2016-12-09

In 2015, 27.8% of adult Medicaid enrollees were current cigarette smokers, compared with 11.1% of adults with private health insurance, placing Medicaid enrollees at increased risk for smoking-related disease and death (1). In addition, smoking-related diseases are a major contributor to Medicaid costs, accounting for about 15% (>$39 billion) of annual Medicaid spending during 2006-2010 (2). Individual, group, and telephone counseling and seven Food and Drug Administration (FDA)-approved medications are effective treatments for helping tobacco users quit (3). Insurance coverage for tobacco cessation treatments is associated with increased quit attempts, use of cessation treatments, and successful smoking cessation (3); this coverage has the potential to reduce Medicaid costs (4). However, barriers such as requiring copayments and prior authorization for treatment can impede access to cessation treatments (3,5). As of July 1, 2016, 32 states (including the District of Columbia) have expanded Medicaid eligibility through the Patient Protection and Affordable Care Act (ACA),* ,† which has increased access to health care services, including cessation treatments (5). CDC used data from the Centers for Medicare and Medicaid Services (CMS) Medicaid Budget and Expenditure System (MBES) and the Behavioral Risk Factor Surveillance System (BRFSS) to estimate the number of adult smokers enrolled in Medicaid expansion coverage. To assess cessation coverage among Medicaid expansion enrollees, the American Lung Association collected data on coverage of, and barriers to accessing, evidence-based cessation treatments. As of December 2015, approximately 2.3 million adult smokers were newly enrolled in Medicaid because of Medicaid expansion. As of July 1, 2016, all 32 states that have expanded Medicaid eligibility under ACA covered some cessation treatments for all Medicaid expansion enrollees, with nine states covering all nine cessation treatments for all Medicaid expansion

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

2D XXZ model ground state properties using an analytic Lanczos expansion

International Nuclear Information System (INIS)

Witte, N.S.; Hollenberg, L.C.L.; Weihong Zheng

1997-01-01

A formalism was developed for calculating arbitrary expectation values for any extensive lattice Hamiltonian system using a new analytic Lanczos expansion, or plaquette expansion, and a recently proved exact theorem for ground state energies. The ground state energy, staggered magnetisation and the excited state gap of the 2D anisotropic antiferromagnetic Heisenberg Model are then calculated using this expansion for a range of anisotropy parameters and compared to other moment based techniques, such as the t-expansion, and spin-wave theory and series expansion methods. It was found that far from the isotropic point all moment methods give essentially very similar results, but near the isotopic point the plaquette expansion is generally better than the others. 20 refs., 6 tabs

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

International Nuclear Information System (INIS)

Barbosa, Rugles Cesar

2002-01-01

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

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)

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

International Nuclear Information System (INIS)

Brack, M.

1981-01-01

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

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.

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

Orthogonal polynomials, Laguerre Fock space, and quasi-classical asymptotics

Science.gov (United States)

Engliš, Miroslav; Ali, S. Twareque

2015-07-01

Continuing our earlier investigation of the Hermite case [S. T. Ali and M. Engliš, J. Math. Phys. 55, 042102 (2014)], we study an unorthodox variant of the Berezin-Toeplitz quantization scheme associated with Laguerre polynomials. In particular, we describe a "Laguerre analogue" of the classical Fock (Segal-Bargmann) space and the relevant semi-classical asymptotics of its Toeplitz operators; the former actually turns out to coincide with the Hilbert space appearing in the construction of the well-known Barut-Girardello coherent states. Further extension to the case of Legendre polynomials is likewise discussed.

Cluster expansion for ground states of local Hamiltonians

Directory of Open Access Journals (Sweden)

Alvise Bastianello

2016-08-01

Full Text Available A central problem in many-body quantum physics is the determination of the ground state of a thermodynamically large physical system. We construct a cluster expansion for ground states of local Hamiltonians, which naturally incorporates physical requirements inherited by locality as conditions on its cluster amplitudes. Applying a diagrammatic technique we derive the relation of these amplitudes to thermodynamic quantities and local observables. Moreover we derive a set of functional equations that determine the cluster amplitudes for a general Hamiltonian, verify the consistency with perturbation theory and discuss non-perturbative approaches. Lastly we verify the persistence of locality features of the cluster expansion under unitary evolution with a local Hamiltonian and provide applications to out-of-equilibrium problems: a simplified proof of equilibration to the GGE and a cumulant expansion for the statistics of work, for an interacting-to-free quantum quench.

Separable expansions for virtual states and resonances

International Nuclear Information System (INIS)

Adhikari, S.K.; Fonseca, A.C.; Tomio, L.

1983-01-01

Finite rank expansions for two- and three-body t matrices are analytically continued to the unphysical sheet of the complex energy plane associated with the lowest two-body scattering threshold in order to obtain the position and residue of the virtual state and resonance poles. The present method is applied to study the 1 S 0 virtual state of two nucleons, the Efimov virtual states of three identical bosons, and the doublet virtual state of three nucleons

A possible form of the pion's structure function

International Nuclear Information System (INIS)

Long Ming; Huang Tao

1986-01-01

The pion's structure function behaviour is discussed by using the Fock state expansion of the hadronic wave function in QCD in this paper. As an example, we employ a model wave function of the Fock state in the light-cone and assume a Regge behaviour of a weight function for higher Fock states, and we get a possible form of the pion's structure function. This form is consistent with experimental data of the pion's structure function

Photons in Fock space and beyond

CERN Document Server

Honegger, Reinhard

2015-01-01

The three-volume major reference "Photons in Fock Space and Beyond" undertakes a new mathematical and conceptual foundation of the theory of light emphasizing mesoscopic radiation systems. The quantum optical notions are generalized beyond Fock representations where the richness of an infinite dimensional quantum field system, with its mathematical difficulties and theoretical possibilities, is fully taken into account. It aims at a microscopic formulation of a mesoscopic model class which covers in principle all stages of the generation and propagation of light within a unified and well-defined conceptual frame. The dynamics of the interacting systems is founded — according to original works of the authors — on convergent perturbation series and describes the developments of the quantized microscopic as well as the classical collective degrees of freedom at the same time. The achieved theoretical unification fits especially to laser and microwave applications inheriting objective information over quantu...

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)

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

Directory of Open Access Journals (Sweden)

Thomas Gomez

2018-04-01

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

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

International Nuclear Information System (INIS)

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

2009-01-01

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

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

Chemical bond as a test of density-gradient expansions for kinetic and exchange energies

International Nuclear Information System (INIS)

Perdew, J.P.; Levy, M.; Painter, G.S.; Wei, S.; Lagowski, J.B.

1988-01-01

Errors in kinetic and exchange contributions to the molecular bonding energy are assessed for approximate density functionals by reference to near-exact Hartree-Fock values. From the molecular calculations of Allan et al. and of Lee and Ghosh, it is demonstrated that the density-gradient expansion does not accurately describe the noninteracting kinetic contribution to the bonding energy, even when this expansion is carried to fourth order and applied in its spin-density-functional form to accurate Hartree-Fock densities. In a related study, it is demonstrated that the overbinding of molecules such as N 2 and F 2 , which occurs in the local-spin-density (LSD) approximation for the exchange-correlation energy, is not attributable to errors in the self-consistent LSD densities. Contrary to expectations based upon the Gunnarsson-Jones nodality argument, it is found that the LSD approximation for the exchange energy can seriously overbind a molecule even when bonding does not create additional nodes in the occupied valence orbitals. LSD and exact values for the exchange contribution to the bonding energy are displayed and discussed for several molecules

The Effects of State Medicaid Expansion on Low-Income Individuals' Access to Health Care: Multilevel Modeling.

Science.gov (United States)

Choi, Sunha; Lee, Sungkyu; Matejkowski, Jason

2018-06-01

This study aimed to examine how states' Medicaid expansion affected insurance status and access to health care among low-income expansion state residents in 2015, the second year of the expansion. Data from the 2012 and 2015 Behavioral Risk Factor Surveillance System were linked to state-level data. A nationally representative sample of 544,307 adults (ages 26-64 years) from 50 states and Washington, DC were analyzed using multilevel modeling. The results indicate substantial increases in health care access between 2012 and 2015 among low-income adults in Medicaid expansion states. The final conditional multilevel models with low-income adults who had income at or below 138% of the poverty line indicate that, after controlling for individual- and state-level covariates, those who resided in the Medicaid expansion states were more likely to have health insurance (OR = 1.97, P income residents in non-expansion states in 2015. Moreover, the significant interaction terms indicate that adults living in non-expansion states with income below 100% of the poverty line are the most vulnerable compared with their counterparts in expansion states and with those with income between 100%-138% of the poverty line. This study demonstrates that state-level Medicaid expansion improved health care access among low-income US residents. However, residents with income below 100% of the poverty line in non-expansion states were disproportionately negatively affected by states' decision to not expand Medicaid coverage.

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

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

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

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

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

Science.gov (United States)

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

1981-08-01

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

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

International Nuclear Information System (INIS)

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

1985-11-01

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

Inner-shell correlations and Sturm expansions in coupled perturbation calculations of atomic systems

International Nuclear Information System (INIS)

Sherstyuk, A.I.; Solov'eva, G.S.

1995-01-01

It is shown that virtual Hartree-Fock orbitals in Sturm-type expansions can be used to calculate the response of atomic systems to an external field within the framework of the coupled perturbation theory with allowance for correlation effects. The corrected electron-electron interaction in a system with field-distorted orbitals is considered by adding a nonlocal potential to a one-electron Hartree-Fock operator within each group of equivalent elections. The remaining correlation effects are calculated by solving a system of equations for corrections to the radial functions. The system is solved iteratively, with each subsequent iteration corresponding to a correction of an increasingly higher order in the electron--electron interaction. The explicit expression derived for the polarizability contains one-and two-particle radial integrals of the Sturm functions

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

Science.gov (United States)

Veeraraghavan, Srikant; Mazziotti, David A

2014-03-28

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

Fock model and Segal-Bargmann transform for minimal representations of Hermitian Lie groups

DEFF Research Database (Denmark)

Hilgert, Joachim; Kobayashi, Toshiyuki; Möllers, Jan

2012-01-01

For any Hermitian Lie group G of tube type we construct a Fock model of its minimal representation. The Fock space is defined on the minimal nilpotent K_C-orbit X in p_C and the L^2-inner product involves a K-Bessel function as density. Here K is a maximal compact subgroup of G, and g......_C=k_C+p_C is a complexified Cartan decomposition. In this realization the space of k-finite vectors consists of holomorphic polynomials on X. The reproducing kernel of the Fock space is calculated explicitly in terms of an I-Bessel function. We further find an explicit formula of a generalized Segal-Bargmann transform which...... intertwines the Schroedinger and Fock model. Its kernel involves the same I-Bessel function. Using the Segal--Bargmann transform we also determine the integral kernel of the unitary inversion operator in the Schroedinger model which is given by a J-Bessel function....

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....

Federal Funding Insulated State Budgets From Increased Spending Related To Medicaid Expansion.

Science.gov (United States)

Sommers, Benjamin D; Gruber, Jonathan

2017-05-01

As states weigh whether to expand Medicaid under the Affordable Care Act (ACA) and Medicaid reform remains a priority for some federal lawmakers, fiscal considerations loom large. As part of the ACA's expansion of eligibility for Medicaid, the federal government paid for 100 percent of the costs for newly eligible Medicaid enrollees for the period 2014-16. In 2017 states will pay some of the costs for new enrollees, with each participating state's share rising to 10 percent by 2020. States continue to pay their traditional Medicaid share (roughly 25-50 percent, depending on the state) for previously eligible enrollees. We used data for fiscal years 2010-15 from the National Association of State Budget Officers and a difference-in-differences framework to assess the effects of the expansion's first two fiscal years. We found that the expansion led to an 11.7 percent increase in overall spending on Medicaid, which was accompanied by a 12.2 percent increase in spending from federal funds. There were no significant increases in spending from state funds as a result of the expansion, nor any significant reductions in spending on education or other programs. States' advance budget projections were also reasonably accurate in the aggregate, with no significant differences between the projected levels of federal, state, and Medicaid spending and the actual expenses as measured at the end of the fiscal year. Project HOPE—The People-to-People Health Foundation, Inc.

One Third More: Maine Head Start Expansion with State Funds.

Science.gov (United States)

Weil, Jane

The expansion of Project Head Start in Maine to the point of serving nearly 25 percent of eligible children is detailed in this report. Section I describes the expansion and some of its benefits, such as equalization of services across county boundaries and the establishment of a uniform unit cost-per-child for use in appropriating state funds.…

Separable pole expansions in four-nucleon bound state calculations

International Nuclear Information System (INIS)

Sofianos, S.A.; Fiedeldey, H.; Haberzettl, H.; Sandhas, W.

1982-04-01

We compare the utility of the Generalized Unitary Pole Expansion (GUPE) and the Energy-Dependent Pole Expansion (EDPE) for the three-body subsystem amplitudes in four-body state calculations for a variety of separable and local nucleon-nucleon interactions. It is found that, with the EDPE, the four-body binding energy is well reproduced with only two terms each for the (2+2)- and the (3+1)-subsystem, respectively, while the GUPE requires three terms for the (3+1)-channel and four terms for the (2+2)-channel. We thus conclude that pole dominance is of greater importance for the GUPE than for EDPE, which works equally well for both types of subsystems. It is found that both methods, in particular the EDPE, converge more rapidly with increasing repulsion in the two-body interaction, i.e. the more realistic the interaction becomes. Both expansions require similar computing times for a converged calculation and are about 15-20 times faster than the widely used Hilbert-Schmidt Expansion (HSE). The respective merits of the two pole expansions are discussed and compared with the HSE. (orig.)

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

International Nuclear Information System (INIS)

Cabo Monte Oca, A. de.

1994-07-01

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

Experimental Fock-State Superradiance

Science.gov (United States)

Ortiz-Gutiérrez, L.; Muñoz-Martínez, L. F.; Barros, D. F.; Morales, J. E. O.; Moreira, R. S. N.; Alves, N. D.; Tieco, A. F. G.; Saldanha, P. L.; Felinto, D.

2018-02-01

Superradiance in an ensemble of atoms leads to the collective enhancement of radiation in a particular mode shared by the atoms in their spontaneous decay from an excited state. The quantum aspects of this phenomenon are highlighted when such collective enhancement is observed in the emission of a single quantum of light. Here we report a further step in exploring experimentally the nonclassical features of superradiance by implementing the process not only with single excitations, but also in a two-excitation state. Particularly, we measure and theoretically model the wave packets corresponding to superradiance in both the single-photon and two-photon regimes. Such progress opens the way to the study and future control of the interaction of nonclassical light modes with collective quantum memories at higher photon numbers.

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)

Fock-space diagonalization of the state-dependent pairing Hamiltonian with the Woods-Saxon mean field

International Nuclear Information System (INIS)

Molique, H.; Dudek, J.

1997-01-01

A particle-number conserving approach is presented to solve the nuclear mean-field plus pairing Hamiltonian problem with a realistic deformed Woods-Saxon single-particle potential. The method is designed for the state-dependent monopole pairing Hamiltonian H pair =summation αβ G αβ c α † c bar α † c bar β c β with an arbitrary set of matrix elements G αβ . Symmetries of the Hamiltonians on the many-body level are discussed using the language of P symmetry introduced earlier in the literature and are employed to diagonalize the problem; the only essential approximation used is a many-body (Fock-space) basis cutoff. An optimal basis construction is discussed and the stability of the final result with respect to the basis cutoff is illustrated in details. Extensions of the concept of P symmetry are introduced and their consequences for an optimal many-body basis cutoff construction are exploited. An algorithm is constructed allowing to solve the pairing problems in the many-body spaces corresponding to p∼40 particles on n∼80 levels and for several dozens of lowest lying states with precision ∼(1 endash 2) % within seconds of the CPU time on a CRAY computer. Among applications, the presence of the low-lying seniority s=0 solutions, that are usually poorly described in terms of the standard approximations (BCS, HFB), is discussed and demonstrated to play a role in the interpretation of the spectra of rotating nuclei. copyright 1997 The American Physical Society

Implementation of a state-to-state analytical framework for the calculation of expansion tube flow properties

Science.gov (United States)

James, C. M.; Gildfind, D. E.; Lewis, S. W.; Morgan, R. G.; Zander, F.

2018-03-01

Expansion tubes are an important type of test facility for the study of planetary entry flow-fields, being the only type of impulse facility capable of simulating the aerothermodynamics of superorbital planetary entry conditions from 10 to 20 km/s. However, the complex flow processes involved in expansion tube operation make it difficult to fully characterise flow conditions, with two-dimensional full facility computational fluid dynamics simulations often requiring tens or hundreds of thousands of computational hours to complete. In an attempt to simplify this problem and provide a rapid flow condition prediction tool, this paper presents a validated and comprehensive analytical framework for the simulation of an expansion tube facility. It identifies central flow processes and models them from state to state through the facility using established compressible and isentropic flow relations, and equilibrium and frozen chemistry. How the model simulates each section of an expansion tube is discussed, as well as how the model can be used to simulate situations where flow conditions diverge from ideal theory. The model is then validated against experimental data from the X2 expansion tube at the University of Queensland.

Comparison among Magnus/Floquet/Fer expansion schemes in solid-state NMR

Science.gov (United States)

Takegoshi, K.; Miyazawa, Norihiro; Sharma, Kshama; Madhu, P. K.

2015-04-01

We here revisit expansion schemes used in nuclear magnetic resonance (NMR) for the calculation of effective Hamiltonians and propagators, namely, Magnus, Floquet, and Fer expansions. While all the expansion schemes are powerful methods there are subtle differences among them. To understand the differences, we performed explicit calculation for heteronuclear dipolar decoupling, cross-polarization, and rotary-resonance experiments in solid-state NMR. As the propagator from the Fer expansion takes the form of a product of sub-propagators, it enables us to appreciate effects of time-evolution under Hamiltonians with different orders separately. While 0th-order average Hamiltonian is the same for the three expansion schemes with the three cases examined, there is a case that the 2nd-order term for the Magnus/Floquet expansion is different from that obtained with the Fer expansion. The difference arises due to the separation of the 0th-order term in the Fer expansion. The separation enables us to appreciate time-evolution under the 0th-order average Hamiltonian, however, for that purpose, we use a so-called left-running Fer expansion. Comparison between the left-running Fer expansion and the Magnus expansion indicates that the sign of the odd orders in Magnus may better be reversed if one would like to consider its effect in order.

Comparison among Magnus/Floquet/Fer expansion schemes in solid-state NMR

International Nuclear Information System (INIS)

Takegoshi, K.; Miyazawa, Norihiro; Sharma, Kshama; Madhu, P. K.

2015-01-01

We here revisit expansion schemes used in nuclear magnetic resonance (NMR) for the calculation of effective Hamiltonians and propagators, namely, Magnus, Floquet, and Fer expansions. While all the expansion schemes are powerful methods there are subtle differences among them. To understand the differences, we performed explicit calculation for heteronuclear dipolar decoupling, cross-polarization, and rotary-resonance experiments in solid-state NMR. As the propagator from the Fer expansion takes the form of a product of sub-propagators, it enables us to appreciate effects of time-evolution under Hamiltonians with different orders separately. While 0th-order average Hamiltonian is the same for the three expansion schemes with the three cases examined, there is a case that the 2nd-order term for the Magnus/Floquet expansion is different from that obtained with the Fer expansion. The difference arises due to the separation of the 0th-order term in the Fer expansion. The separation enables us to appreciate time-evolution under the 0th-order average Hamiltonian, however, for that purpose, we use a so-called left-running Fer expansion. Comparison between the left-running Fer expansion and the Magnus expansion indicates that the sign of the odd orders in Magnus may better be reversed if one would like to consider its effect in order

Comparison among Magnus/Floquet/Fer expansion schemes in solid-state NMR

Energy Technology Data Exchange (ETDEWEB)

Takegoshi, K., E-mail: takeyan@kuchem.kyoto-u.ac.jp; Miyazawa, Norihiro [Division of Chemistry, Graduate School of Science, Kyoto University, 606-8502 Kyoto (Japan); Sharma, Kshama [TIFR Centre for Interdisciplinary Sciences, 21 Brundavan Colony, Narsingi, Hyderabad 500 075 (India); Madhu, P. K. [TIFR Centre for Interdisciplinary Sciences, 21 Brundavan Colony, Narsingi, Hyderabad 500 075 (India); Department of Chemical Sciences, Tata Institute of Fundamental Research, Homi Bhabha Road, Colaba, Mumbai 400 005 (India)

2015-04-07

We here revisit expansion schemes used in nuclear magnetic resonance (NMR) for the calculation of effective Hamiltonians and propagators, namely, Magnus, Floquet, and Fer expansions. While all the expansion schemes are powerful methods there are subtle differences among them. To understand the differences, we performed explicit calculation for heteronuclear dipolar decoupling, cross-polarization, and rotary-resonance experiments in solid-state NMR. As the propagator from the Fer expansion takes the form of a product of sub-propagators, it enables us to appreciate effects of time-evolution under Hamiltonians with different orders separately. While 0th-order average Hamiltonian is the same for the three expansion schemes with the three cases examined, there is a case that the 2nd-order term for the Magnus/Floquet expansion is different from that obtained with the Fer expansion. The difference arises due to the separation of the 0th-order term in the Fer expansion. The separation enables us to appreciate time-evolution under the 0th-order average Hamiltonian, however, for that purpose, we use a so-called left-running Fer expansion. Comparison between the left-running Fer expansion and the Magnus expansion indicates that the sign of the odd orders in Magnus may better be reversed if one would like to consider its effect in order.

Convergence of the Light-Front Coupled-Cluster Method in Scalar Yukawa Theory

Science.gov (United States)

Usselman, Austin

We use Fock-state expansions and the Light-Front Coupled-Cluster (LFCC) method to study mass eigenvalue problems in quantum field theory. Specifically, we study convergence of the method in scalar Yukawa theory. In this theory, a single charged particle is surrounded by a cloud of neutral particles. The charged particle can create or annihilate neutral particles, causing the n-particle state to depend on the n + 1 and n - 1-particle state. Fock state expansion leads to an infinite set of coupled equations where truncation is required. The wave functions for the particle states are expanded in a basis of symmetric polynomials and a generalized eigenvalue problem is solved for the mass eigenvalue. The mass eigenvalue problem is solved for multiple values for the coupling strength while the number of particle states and polynomial basis order are increased. Convergence of the mass eigenvalue solutions is then obtained. Three mass ratios between the charged particle and neutral particles were studied. This includes a massive charged particle, equal masses and massive neutral particles. Relative probability between states can also be explored for more detailed understanding of the process of convergence with respect to the number of Fock sectors. The reliance on higher order particle states depended on how large the mass of the charge particle was. The higher the mass of the charged particle, the more the system depended on higher order particle states. The LFCC method solves this same mass eigenvalue problem using an exponential operator. This exponential operator can then be truncated instead to form a finite system of equations that can be solved using a built in system solver provided in most computational environments, such as MatLab and Mathematica. First approximation in the LFCC method allows for only one particle to be created by the new operator and proved to be not powerful enough to match the Fock state expansion. The second order approximation allowed one

Heisenberg-limited interferometry with pair coherent states and parity measurements

International Nuclear Information System (INIS)

Gerry, Christopher C.; Mimih, Jihane

2010-01-01

After reviewing parity-measurement-based interferometry with twin Fock states, which allows for supersensitivity (Heisenberg limited) and super-resolution, we consider interferometry with two different superpositions of twin Fock states, namely, two-mode squeezed vacuum states and pair coherent states. This study is motivated by the experimental challenge of producing twin Fock states on opposite sides of a beam splitter. We find that input two-mode squeezed states, while allowing for Heisenberg-limited sensitivity, do not yield super-resolutions, whereas both are possible with input pair coherent states.

Dixmier trace and the Fock space

Czech Academy of Sciences Publication Activity Database

Bommier-Hato, H.; Engliš, Miroslav; Youssfi, E.-H.

2014-01-01

Roč. 138, č. 2 (2014), s. 199-224 ISSN 0007-4497 R&D Projects: GA MŠk(CZ) MEB021108; GA AV ČR IAA100190802; GA ČR GA201/09/0473 Institutional research plan: CEZ:AV0Z10190503 Keywords : Fock space * Weyl calculus * Toeplitz operator Subject RIV: BA - General Mathematics Impact factor: 1.190, year: 2014 http://www.sciencedirect.com/science/article/pii/S0007449713000481

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

International Nuclear Information System (INIS)

Sugimoto, Satoru; Ikeda, Kiyomi; Toki, Hiroshi

2004-01-01

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

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

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

Energy Technology Data Exchange (ETDEWEB)

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

1976-07-12

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

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

Solving Witten's string field theory using the butterfly state

International Nuclear Information System (INIS)

Okawa, Yuji

2004-01-01

We solve the equation of motion of Witten's cubic open string field theory in a series expansion using the regulated butterfly state. The expansion parameter is given by the regularization parameter of the butterfly state, which can be taken to be arbitrarily small. Unlike the case of level truncation, the equation of motion can be solved for an arbitrary component of the Fock space up to a positive power of the expansion parameter. The energy density of the solution is well defined and remains finite even in the singular butterfly limit, and it gives approximately 68% of the D25-brane tension for the solution at the leading order. Moreover, it simultaneously solves the equation of motion of vacuum string field theory, providing support for the conjecture at this order. We further improve our ansatz by taking into account next-to-leading terms, and find two numerical solutions which give approximately 88% and 109%, respectively, of the D25-brane tension for the energy density. These values are interestingly close to those by level truncation at level 2 without gauge fixing studied by Rastelli and Zwiebach and by Ellwood and Taylor

A unique Fock quantization for fields in non-stationary spacetimes

International Nuclear Information System (INIS)

Cortez, Jerónimo; Marugán, Guillermo A. Mena; Olmedo, Javier; Velhinho, José M.

2010-01-01

In curved spacetimes, the lack of criteria for the construction of a unique quantization is a fundamental problem undermining the significance of the predictions of quantum field theory. Inequivalent quantizations lead to different physics. Recently, however, some uniqueness results have been obtained for fields in non-stationary settings. In particular, for vacua that are invariant under the background symmetries, a unitary implementation of the classical evolution suffices to pick up a unique Fock quantization in the case of Klein-Gordon fields with time-dependent mass, propagating in a static spacetime whose spatial sections are three-spheres. In fact, the field equation can be reinterpreted as describing the propagation in a Friedmann-Robertson-Walker spacetime after a suitable scaling of the field by a function of time. For this class of fields, we prove here an even stronger result about the Fock quantization: the uniqueness persists when one allows for linear time-dependent transformations of the field in order to account for a scaling by background functions. In total, paying attention to the dynamics, there exists a preferred choice of quantum field, and only one SO(4)-invariant Fock representation for it that respects the standard probabilistic interpretation along the evolution. The result has relevant implications e.g. in cosmology

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

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

Uniqueness of the Fock quantization of the Gowdy T3 model

International Nuclear Information System (INIS)

Cortez, Jeronimo; Marugan, Guillermo A. Mena; Velhinho, Jose M.

2007-01-01

After its reduction by a gauge-fixing procedure, the family of linearly polarized Gowdy T 3 cosmologies admits a scalar field description whose evolution is governed by a Klein-Gordon type equation in a flat background in 1+1 dimensions with the spatial topology of S 1 , though in the presence of a time-dependent potential. The model is still subject to a homogeneous constraint, which generates S 1 -translations. Recently, a Fock quantization of this scalar field was introduced and shown to be unique under the requirements of unitarity of the dynamics and invariance under the gauge group of S 1 -translations. In this work, we extend and complete this uniqueness result by considering other possible scalar field descriptions, resulting from reasonable field reparametrizations of the induced metric of the reduced model. In the reduced phase space, these alternate descriptions can be obtained by means of a time-dependent scaling of the field, the inverse scaling of its canonical momentum, and the possible addition of a time-dependent, linear contribution of the field to this momentum. Demanding again unitarity of the field dynamics and invariance under the gauge group, we prove that the alternate canonical pairs of fieldlike variables admit a Fock representation if and only if the scaling of the field is constant in time. In this case, there exists essentially a unique Fock representation, provided by the quantization constructed by Corichi, Cortez, and Mena Marugan. In particular, our analysis shows that the scalar field description proposed by Pierri does not admit a Fock quantization with the above unitarity and invariance properties

Dirac fields in flat FLRW cosmology: Uniqueness of the Fock quantization

Energy Technology Data Exchange (ETDEWEB)

Cortez, Jerónimo, E-mail: jacq@ciencias.unam.mx [Departamento de Física, Facultad de Ciencias, Universidad Nacional Autónoma de México, México D.F. 04510 (Mexico); Elizaga Navascués, Beatriz, E-mail: beatriz.elizaga@iem.cfmac.csic.es [Instituto de Estructura de la Materia, IEM-CSIC, Serrano 121, 28006 Madrid (Spain); Martín-Benito, Mercedes, E-mail: m.martin@hef.ru.nl [Radboud University Nijmegen, Institute for Mathematics, Astrophysics and Particle Physics, Heyendaalseweg 135, NL-6525 AJ Nijmegen (Netherlands); Mena Marugán, Guillermo A., E-mail: mena@iem.cfmac.csic.es [Instituto de Estructura de la Materia, IEM-CSIC, Serrano 121, 28006 Madrid (Spain); Velhinho, José M., E-mail: jvelhi@ubi.pt [Universidade da Beira Interior, Rua Marquês d’Ávila e Bolama, 6201-001, Covilhã (Portugal)

2017-01-15

We address the issue of the infinite ambiguity that affects the construction of a Fock quantization of a Dirac field propagating in a cosmological spacetime with flat compact sections. In particular, we discuss a physical criterion that restricts to a unique possibility (up to unitary equivalence) the infinite set of available vacua. We prove that this desired uniqueness is guaranteed, for any possible choice of spin structure on the spatial sections, if we impose two conditions. The first one is that the symmetries of the classical system must be implemented quantum mechanically, so that the vacuum is invariant under the symmetry transformations. The second and more important condition is that the constructed theory must have a quantum dynamics that is implementable as a (non-trivial) unitary operator in Fock space. Actually, this unitarity of the quantum dynamics leads us to identify as explicitly time dependent some very specific contributions of the Dirac field. In doing that, we essentially characterize the part of the dynamics governed by the Dirac equation that is unitarily implementable. The uniqueness of the Fock vacuum is attained then once a physically motivated convention for the concepts of particles and antiparticles is fixed.

Dirac fields in flat FLRW cosmology: Uniqueness of the Fock quantization

International Nuclear Information System (INIS)

Cortez, Jerónimo; Elizaga Navascués, Beatriz; Martín-Benito, Mercedes; Mena Marugán, Guillermo A.; Velhinho, José M.

2017-01-01

We address the issue of the infinite ambiguity that affects the construction of a Fock quantization of a Dirac field propagating in a cosmological spacetime with flat compact sections. In particular, we discuss a physical criterion that restricts to a unique possibility (up to unitary equivalence) the infinite set of available vacua. We prove that this desired uniqueness is guaranteed, for any possible choice of spin structure on the spatial sections, if we impose two conditions. The first one is that the symmetries of the classical system must be implemented quantum mechanically, so that the vacuum is invariant under the symmetry transformations. The second and more important condition is that the constructed theory must have a quantum dynamics that is implementable as a (non-trivial) unitary operator in Fock space. Actually, this unitarity of the quantum dynamics leads us to identify as explicitly time dependent some very specific contributions of the Dirac field. In doing that, we essentially characterize the part of the dynamics governed by the Dirac equation that is unitarily implementable. The uniqueness of the Fock vacuum is attained then once a physically motivated convention for the concepts of particles and antiparticles is fixed.

Graded Fock-like representations for a system of algebraically interacting paraparticles

International Nuclear Information System (INIS)

Kanakoglou, Konstantinos; Herrera-Aguilar, Alfredo

2011-01-01

We will present and study an algebra describing a mixed paraparticle model, known in the bibliography as 'The Relative Parabose Set (RPBS)'. Focusing in the special case of a single parabosonic and a single parafermionic degree of freedom P (1,1) BF , we will construct a class of Fock-like representations of this algebra, dependent on a positive parameter p a kind of generalized parastatistics order. Mathematical properties of the Fock-like modules will be investigated for all values of p and constructions such as ladder operators, irreducibility (for the carrier spaces) and (Z 2 x Z 2 )-gradings (for both the carrier spaces and the algebra itself) will be established.

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

Science.gov (United States)

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

2018-03-13

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

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

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)

Self-consistent Hartree-Fock RPA calculations in 208Pb

Science.gov (United States)

Taqi, Ali H.; Ali, Mohammed S.

2018-01-01

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

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

International Nuclear Information System (INIS)

Lindner, J.

1992-09-01

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

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.)

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

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

International Nuclear Information System (INIS)

Kohno, M.

1983-01-01

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

On the Uniqueness of the Fock Quantization of the Dirac Field in the Closed FRW Cosmology

Directory of Open Access Journals (Sweden)

Jerónimo Cortez

2018-01-01

Full Text Available The Fock quantization of free fields propagating in cosmological backgrounds is in general not unambiguously defined due to the nonstationarity of the space-time. For the case of a scalar field in cosmological scenarios, it is known that the criterion of unitary implementation of the dynamics serves to remove the ambiguity in the choice of Fock representation (up to unitary equivalence. Here, applying the same type of arguments and methods previously used for the scalar field case, we discuss the issue of the uniqueness of the Fock quantization of the Dirac field in the closed FRW space-time proposed by D’Eath and Halliwell.

Ground state energies from converging and diverging power series expansions

International Nuclear Information System (INIS)

Lisowski, C.; Norris, S.; Pelphrey, R.; Stefanovich, E.; Su, Q.; Grobe, R.

2016-01-01

It is often assumed that bound states of quantum mechanical systems are intrinsically non-perturbative in nature and therefore any power series expansion methods should be inapplicable to predict the energies for attractive potentials. However, if the spatial domain of the Schrödinger Hamiltonian for attractive one-dimensional potentials is confined to a finite length L, the usual Rayleigh–Schrödinger perturbation theory can converge rapidly and is perfectly accurate in the weak-binding region where the ground state’s spatial extension is comparable to L. Once the binding strength is so strong that the ground state’s extension is less than L, the power expansion becomes divergent, consistent with the expectation that bound states are non-perturbative. However, we propose a new truncated Borel-like summation technique that can recover the bound state energy from the diverging sum. We also show that perturbation theory becomes divergent in the vicinity of an avoided-level crossing. Here the same numerical summation technique can be applied to reproduce the energies from the diverging perturbative sums.

Ground state energies from converging and diverging power series expansions

Energy Technology Data Exchange (ETDEWEB)

Lisowski, C.; Norris, S.; Pelphrey, R.; Stefanovich, E., E-mail: eugene-stefanovich@usa.net; Su, Q.; Grobe, R.

2016-10-15

It is often assumed that bound states of quantum mechanical systems are intrinsically non-perturbative in nature and therefore any power series expansion methods should be inapplicable to predict the energies for attractive potentials. However, if the spatial domain of the Schrödinger Hamiltonian for attractive one-dimensional potentials is confined to a finite length L, the usual Rayleigh–Schrödinger perturbation theory can converge rapidly and is perfectly accurate in the weak-binding region where the ground state’s spatial extension is comparable to L. Once the binding strength is so strong that the ground state’s extension is less than L, the power expansion becomes divergent, consistent with the expectation that bound states are non-perturbative. However, we propose a new truncated Borel-like summation technique that can recover the bound state energy from the diverging sum. We also show that perturbation theory becomes divergent in the vicinity of an avoided-level crossing. Here the same numerical summation technique can be applied to reproduce the energies from the diverging perturbative sums.

On the convergence of quantum resonant-state expansion

International Nuclear Information System (INIS)

Brown, J. M.; Bahl, A.; Jakobsen, P.; Moloney, J. V.; Kolesik, M.

2016-01-01

Completeness of the system of Stark resonant states is investigated for a one-dimensional quantum particle with the Dirac-delta potential exposed to an external homogeneous field. It is shown that the resonant series representation of a given wavefunction converges on the negative real axis while the series diverges on the positive axis. Despite the divergent nature of the resonant expansion, good approximations can be obtained in a compact spatial domain.

On the convergence of quantum resonant-state expansion

Energy Technology Data Exchange (ETDEWEB)

Brown, J. M.; Bahl, A. [College of Optical Sciences, University of Arizona, 1630 East University Boulevard, Tucson, Arizona 85721 (United States); Jakobsen, P. [Department of Mathematics and Statistics, University of Tromsø, Tromsø (Norway); Moloney, J. V.; Kolesik, M. [College of Optical Sciences, University of Arizona, 1630 East University Boulevard, Tucson, Arizona 85721 (United States); Arizona Center for Mathematical Sciences, University of Arizona, Tucson, Arizona 85721 (United States)

2016-03-15

Completeness of the system of Stark resonant states is investigated for a one-dimensional quantum particle with the Dirac-delta potential exposed to an external homogeneous field. It is shown that the resonant series representation of a given wavefunction converges on the negative real axis while the series diverges on the positive axis. Despite the divergent nature of the resonant expansion, good approximations can be obtained in a compact spatial domain.

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.

Achieving dynamic behaviour and thermal expansion in the organic solid state via co-crystallization.

Science.gov (United States)

Hutchins, Kristin M; Groeneman, Ryan H; Reinheimer, Eric W; Swenson, Dale C; MacGillivray, Leonard R

2015-08-01

Thermal expansion involves a response of a material to an external stimulus that typically involves an increase in a crystallographic axis (positive thermal expansion (PTE)), although shrinking with applied heat (negative thermal expansion (NTE)) is known in rarer cases. Here, we demonstrate a means to achieve dynamic molecular motion and thermal expansions in organic solids via co-crystallizations. One co-crystal component is known to exhibit dynamic behaviour in the solid state while the second, when varied systematically, affords co-crystals with linear thermal expansion coefficients that range from colossal to nearly zero. Two co-crystals exhibit rare NTE. We expect the approach to guide the design of molecular solids that enable predesigned motion related to thermal expansion processes.

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

International Nuclear Information System (INIS)

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

1976-01-01

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

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

Science.gov (United States)

Kobus, Jacek

2015-02-01

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

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

Science.gov (United States)

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

2013-03-01

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

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)

Nonlinear coherent loss for generating non-classical states

International Nuclear Information System (INIS)

Mikhalychev, A; Mogilevtsev, D; Kilin, S

2011-01-01

Here, we discuss a generation of non-classical states of bosonic mode with the help of artificially designed loss, namely the nonlinear coherent loss. We show how to generate superpositions of Fock states, and how it is possible to 'comb' the initial states leaving only states with certain properties in the resulting superposition (for example, a generation of a superposition of Fock states with odd number of particles). We discuss purity of generated states and estimate maximal achievable generation fidelity.

Series expansions of the density of states in SU(2) lattice gauge theory

International Nuclear Information System (INIS)

Denbleyker, A.; Du, Daping; Liu, Yuzhi; Meurice, Y.; Velytsky, A.

2008-01-01

We calculate numerically the density of states n(S) for SU(2) lattice gauge theory on L 4 lattices [S is the Wilson's action and n(S) measures the relative number of ways S can be obtained]. Small volume dependences are resolved for small values of S. We compare ln(n(S)) with weak and strong coupling expansions. Intermediate order expansions show a good overlap for values of S corresponding to the crossover. We relate the convergence of these expansions to those of the average plaquette. We show that, when known logarithmic singularities are subtracted from ln(n(S)), expansions in Legendre polynomials appear to converge and could be suitable to determine the Fisher's zeros of the partition function.

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

KAUST Repository

Hajaiej, Hichem

2014-03-01

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

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

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

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

Science.gov (United States)

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

2010-03-01

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

Dielectronic recombination rate coefficients to excited states of Be-like oxygen

Energy Technology Data Exchange (ETDEWEB)

Murakami, Izumi; Safronova, Ulyana I.; Kato, Takako

2001-05-01

We have calculated energy levels, radiative transition probabilities, and autoionization rates for Be-like oxygen (O{sup 4+}) including ls{sup 2}2lnl' (n=2 - 8, l {<=} n - 1) and 1s{sup 2}3l'nl (n=3 - 6, l {<=} n - l) states by multi-configurational Hartree-Fock method (Cowan code) and perturbation theory Z-expansion method (MZ code). The state selective dielectronic recombination rate coefficients to excited states of Be-like O ions are obtained. Configuration mixing plays an important role for the principal quantum number n distribution of the dielectronic recombination rate coefficients for 2snl (n {<=} 5) levels at low electron temperature. The orbital angular momentum quantum number l distribution of the rate coefficients shows a peak at l = 4. The total dielectronic recombination rate coefficient is derived as a function of electron temperature. (author)

Construction of the Fock Matrix on a Grid-Based Molecular Orbital Basis Using GPGPUs.

Science.gov (United States)

Losilla, Sergio A; Watson, Mark A; Aspuru-Guzik, Alán; Sundholm, Dage

2015-05-12

We present a GPGPU implementation of the construction of the Fock matrix in the molecular orbital basis using the fully numerical, grid-based bubbles representation. For a test set of molecules containing up to 90 electrons, the total Hartree-Fock energies obtained from reference GTO-based calculations are reproduced within 10(-4) Eh to 10(-8) Eh for most of the molecules studied. Despite the very large number of arithmetic operations involved, the high performance obtained made the calculations possible on a single Nvidia Tesla K40 GPGPU card.

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

Science.gov (United States)

Sok, Jérémy

2016-02-01

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

Fock representations of exchange algebras with involution

International Nuclear Information System (INIS)

Liguori, A.; Mintchev, M.; Rossi, M.

1997-01-01

An associative algebra scr(A) R with exchange properties generalizing the canonical (anti)commutation relations is considered. We introduce a family of involutions in scr(A) R and construct the relative Fock representations, examining the positivity of the metric. As an application of the general results, we rigorously prove unitarity of the scattering operator of integrable models in 1+1 space-time dimensions. In this context the possibility of adopting various involutions in the Zamolodchikov endash Faddeev algebra is also explored. copyright 1997 American Institute of Physics

Relativistic many-body perturbation-theory calculations based on Dirac-Fock-Breit wave functions

International Nuclear Information System (INIS)

Ishikawa, Y.; Quiney, H.M.

1993-01-01

A relativistic many-body perturbation theory based on the Dirac-Fock-Breit wave functions has been developed and implemented by employing analytic basis sets of Gaussian-type functions. The instantaneous Coulomb and low-frequency Breit interactions are treated using a unified formalism in both the construction of the Dirac-Fock-Breit self-consistent-field atomic potential and in the evaluation of many-body perturbation-theory diagrams. The relativistic many-body perturbation-theory calculations have been performed on the helium atom and ions of the helium isoelectronic sequence up to Z=50. The contribution of the low-frequency Breit interaction to the relativistic correlation energy is examined for the helium isoelectronic sequence

Unitary evolution and uniqueness of the Fock quantization in flat cosmologies

International Nuclear Information System (INIS)

Marugán, G A Mena; Błas, D Martín-de; Gomar, L Castelló

2013-01-01

We study the Fock quantization of scalar fields with a time dependent mass in cosmological scenarios with flat compact spatial sections. This framework describes physically interesting situations like, e.g., cosmological perturbations in flat Friedmann-Robertson-Walker spacetimes, generally including a suitable scaling of them by a background function. We prove that the requirements of vacuum invariance under the spatial isometries and of a unitary quantum dynamics select (a) a unique canonical pair of field variables among all those related by time dependent canonical transformations which scale the field configurations, and (b) a unique Fock representation for the canonical commutation relations of this pair of variables. The proof is generalizable to any compact spatial topology in three or less dimensions, though we focus on the case of the three-torus owing to the especially relevant implications.

On the Fer expansion: Applications in solid-state nuclear magnetic resonance and physics

Energy Technology Data Exchange (ETDEWEB)

Mananga, Eugene Stephane, E-mail: esm041@mail.harvard.edu

2016-01-18

Theoretical approaches are useful and powerful tools for more accurate and efficient spin dynamics simulation to understand experiments and devising new RF pulse sequence in nuclear magnetic resonance. Solid-state NMR is definitely a timely topic or area of research, and not many papers on the respective theories are available in the literature of nuclear magnetic resonance or physics reports. This report presents the power and the salient features of the promising theoretical approach called Fer expansion that is helpful to describe the evolution of the spin system in nuclear magnetic resonance. The report presents a broad view of algorithms of spin dynamics based on the Fer expansion which provides procedures to control and describe the spin dynamics in solid-state NMR. Significant applications of the Fer expansion are illustrated in NMR and in physics such as classical physics, nonlinear dynamics systems, celestial mechanics and dynamical astronomy, hydrodynamics, nuclear, atomic, molecular physics, and quantum mechanics, quantum field theory, high energy physics, electromagnetism. The aim of this report is to bring to the attention of the spin dynamics community, the bridge that exists between solid-state NMR and other related fields of physics and applied mathematics.

On the Fer expansion: Applications in solid-state nuclear magnetic resonance and physics

International Nuclear Information System (INIS)

Mananga, Eugene Stephane

2016-01-01

Theoretical approaches are useful and powerful tools for more accurate and efficient spin dynamics simulation to understand experiments and devising new RF pulse sequence in nuclear magnetic resonance. Solid-state NMR is definitely a timely topic or area of research, and not many papers on the respective theories are available in the literature of nuclear magnetic resonance or physics reports. This report presents the power and the salient features of the promising theoretical approach called Fer expansion that is helpful to describe the evolution of the spin system in nuclear magnetic resonance. The report presents a broad view of algorithms of spin dynamics based on the Fer expansion which provides procedures to control and describe the spin dynamics in solid-state NMR. Significant applications of the Fer expansion are illustrated in NMR and in physics such as classical physics, nonlinear dynamics systems, celestial mechanics and dynamical astronomy, hydrodynamics, nuclear, atomic, molecular physics, and quantum mechanics, quantum field theory, high energy physics, electromagnetism. The aim of this report is to bring to the attention of the spin dynamics community, the bridge that exists between solid-state NMR and other related fields of physics and applied mathematics.

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

International Nuclear Information System (INIS)

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

2010-01-01

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

V A Fock and gauge symmetry

International Nuclear Information System (INIS)

Okun, Lev B

2010-01-01

V A Fock, in 1926, was the first to have the idea of an Abelian gradient transformation and to discover that the electromagnetic interaction of charged particles has a gradient invariance in the framework of quantum mechanics. These transformation and invariance were respectively named Eichtransformation and Eichinvarianz by H Weyl in 1929 (the German verb zu eichen means to gauge). The first non-Abelian gauge theory was suggested by O Klein in 1938; and in 1954, C N Yang and R L Mills rediscovered the non-Abelian gauge symmetry. Gauge invariance is the underlying principle of the current Standard Model of strong and electroweak interactions. (from the history of physics)

Quantum Computing in Fock Space Systems

Science.gov (United States)

Berezin, Alexander A.

1997-04-01

Fock space system (FSS) has unfixed number (N) of particles and/or degrees of freedom. In quantum computing (QC) main requirement is sustainability of coherent Q-superpositions. This normally favoured by low noise environment. High excitation/high temperature (T) limit is hence discarded as unfeasible for QC. Conversely, if N is itself a quantized variable, the dimensionality of Hilbert basis for qubits may increase faster (say, N-exponentially) than thermal noise (likely, in powers of N and T). Hence coherency may win over T-randomization. For this type of QC speed (S) of factorization of long integers (with D digits) may increase with D (for 'ordinary' QC speed polynomially decreases with D). This (apparent) paradox rests on non-monotonic bijectivity (cf. Georg Cantor's diagonal counting of rational numbers). This brings entire aleph-null structurality ("Babylonian Library" of infinite informational content of integer field) to superposition determining state of quantum analogue of Turing machine head. Structure of integer infinititude (e.g. distribution of primes) results in direct "Platonic pressure" resembling semi-virtual Casimir efect (presure of cut-off vibrational modes). This "effect", the embodiment of Pythagorean "Number is everything", renders Godelian barrier arbitrary thin and hence FSS-based QC can in principle be unlimitedly efficient (e.g. D/S may tend to zero when D tends to infinity).

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 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

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

KAUST Repository

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

2015-01-01

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

The Role of Public and Private Insurance Expansions and Premiums for Low-income Parents: Lessons From State Experiences.

Science.gov (United States)

Guy, Gery P; M Johnston, Emily; Ketsche, Patricia; Joski, Peter; Adams, E Kathleen

2017-03-01

Numerous states have implemented policies expanding public insurance eligibility or subsidizing private insurance for parents. To assess the impact of parental health insurance expansions from 1999 to 2012 on the likelihood that parents are insured; their children are insured; both the parent and child within a family unit are insured; and the type of insurance. Cross-sectional analysis of the 2000-2013 March supplements to the Current Population Survey, with data from the Medical Expenditure Panel Survey-Insurance Component and the Area Resource File. Cross-state and within-state multivariable regression models estimated the effects of health insurance expansions targeting parents using 2-way fixed effect modeling and difference-in-difference modeling. All analyses controlled for household, parent, child, and local area characteristics that could affect insurance status. Expansions increased parental coverage by 2.5 percentage points, and increased the likelihood of both parent and child being insured by 2.1 percentage points. Substantial variation was observed by type of expansion. Public expansions without premiums and special subsidized plan expansions had the largest effects on parental coverage and increased the likelihood of jointly insuring both the parent and child. Higher premiums were a substantial deterrent to parents' insurance. Our findings suggest that premiums and the type of insurance expansion can have a substantial impact on the insurance status of the family. These findings can help inform states as they continue to make decisions about expanding Medicaid under the Affordable Care Act to cover all family members.

Interpretation of Piezocones in Silt, Using Cavity Expansion and Critical State Methods

DEFF Research Database (Denmark)

Bakmar, Christian LeBlanc; Randolph, M. F.

2008-01-01

was simulated using cylindrical cavity expansion in conjunction with a plasticity model formulated within the framework of critical state soil mechanics. The results readily explain the low cone tip resistance measured in silt sediments; this is a derived effect of the silt having a large slope of the critical...... state line, resulting in rather weak and compressible behaviour at high mean effective stresses....

On the Floquet–Magnus expansion: Applications in solid-state nuclear magnetic resonance and physics

Energy Technology Data Exchange (ETDEWEB)

Mananga, Eugene Stephane, E-mail: emananga@gradcenter.cuny.edu [Harvard Medical School and Massachusetts General Hospital, Center for Advanced Medical Imaging Sciences, Division of Nuclear Medicine and Molecular Imaging Physics, Department of Radiology, 55 Fruit Street, Boston, Massachusetts 02114 (United States); Charpentier, Thibault, E-mail: thibault.charpentier@cea.fr [Commissariat à l’Energie Atomique, IRAMIS, Service interdisciplinaire sur les systèmes moléculaires et matériaux, CEA/CNRS UMR 3299, 91191, Gif-sur-Yvette (France)

2016-01-22

Theoretical approaches are useful and powerful tools for more accurate and efficient spin dynamics simulation to understand experiments and devising new RF pulse sequence in nuclear magnetic resonance. Solid-state NMR is definitely a timely topic or area of research, and not many papers on the respective theories are available in the literature of nuclear magnetic resonance or physics reports. This report presents the power and the salient features of the promising theoretical approach called Floquet–Magnus expansion that is helpful to describe the time evolution of the spin system at all times in nuclear magnetic resonance. The report presents a broad view of algorithms of spin dynamics, based on promising and useful theory of Floquet–Magnus expansion. This theory provides procedures to control and describe the spin dynamics in solid-state NMR. Major applications of the Floquet–Magnus expansion are illustrated by simple solid-state NMR and physical applications such as in nuclear, atomic, molecular physics, and quantum mechanics, NMR, quantum field theory and high energy physics, electromagnetism, optics, general relativity, search of periodic orbits, and geometric control of mechanical systems. The aim of this report is to bring to the attention of the spin dynamics community, the bridge that exists between solid-state NMR and other related fields of physics and applied mathematics. This review article also discusses future potential theoretical directions in solid-state NMR.

On the Fock quantisation of the hydrogen atom

International Nuclear Information System (INIS)

Cordani, B.

1989-01-01

In a celebrated work, Fock explained the degeneracy of the energy levels of the Kepler problem (or hydrogen atom) (Z. Phys. 98, 145-54, 1935) in terms of the dynamical symmetry group SO(4). Making a stereographic projection in the momentum space and rescaling the momenta with the eigenvalues of the energy, he showed that the problem is equivalent to the geodesic flow on the sphere S 3 . In this way, the 'hidden' symmetry SO(4) is made manifest. The present author has shown that the classical n-dimensional Kepler problem can be better understood by enlarging the phase space of the geodesical motion on S'' and including time and energy as canonical variables: a following symplectomorphism transforms the motion on S'' in the Kepler problem. We want to prove in this paper that the Fock procedure is the implementation at 'quantum' level of the above-mentioned symplectomorphism. The interest is not restricted to the old Kepler problem: more recently two other systems exhibiting the same symmetries have been found. They are the McIntosh-Cisneros-Zwanziger system and the geodesic motion in Euclidean Taub-NUT space. Both have a physical interest: they indeed describe a spinless test particle moving outside the core of a self-dual monopole and the asymptotic scattering of two self-dual monopoles, respectively. (author)

Constructing quantum fields in a Fock space using a new picture of quantum mechanics

International Nuclear Information System (INIS)

Farrukh, M.O.

1977-11-01

For any conventional non-relativistic quantum theory of a finite number of degrees of freedom a picture is constructed called '' the scattering picture'', combining the ''nice'' properties of both the interaction and the Heisenberg pictures, and show that in the absence of bound states, the theory could be formulated in terms of a free Hamiltonian and an effective potential. The equations thus derived are generalized to the relativistic case and show that, given a Poincare invariant self-adjoint operator D densely defined on a Fock space, there exists an interacting field which is asymptotically free and has as the scattering matrix the non-trivial operator S=esup(iD), provided that D annihilates the vacuum and the one-particle states. Crossing relations could easily be imposed on D, but apart from a few comments, the problem of analyticity of S is left open

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

Fock representation of the renormalized higher powers of White noise and the centreless Virasoro (or Witt)-Zamolodchikov-w∞*-Lie algebra

International Nuclear Information System (INIS)

Accardi, Luigi; Boukas, Andreas

2008-01-01

The identification of the *-Lie algebra of the renormalized higher powers of White noise (RHPWN) and the analytic continuation of the second quantized centreless Virasoro (or Witt)-Zamolodchikov-w ∞ *-Lie algebra of conformal field theory and high-energy physics, was recently established on results obtained. In the present paper, we show how the RHPWN Fock kernels must be truncated in order to be positive semi-definite and we obtain a Fock representation of the two algebras. We show that the truncated renormalized higher powers of White noise (TRHPWN) Fock spaces of order ≥2 host the continuous binomial and beta processes

Multiconfiguration Dirac-Fock method for atomic structure

International Nuclear Information System (INIS)

Sasaki, Ken

1982-02-01

The multiconfiguration Dirac-Fock method for calculating the atomic structure is reviewed in some detail. Being more comprehensive than the ones introduced in Desclaux's paper, the mathematical formulae derived in this review are more helpful to trace the thread of ideas and understand the algorithm in Desclaux's computer program which embodied the method. A detailed analysis is made on the restrictions on how the program is used, that is, on the fact that it does not apply to the problem where the configuration mixing occurs via the one-electron Hamiltonian. Finally, in conclusion, a way to overcome the difficulty is suggested. (author)

Uniqueness of the Fock representation of the Gowdy S1 x S2 and S3 models

International Nuclear Information System (INIS)

Cortez, Jeronimo; Marugan, Guillermo A Mena; Velhinho, Jose M

2008-01-01

After a suitable gauge fixing, the local gravitational degrees of freedom of the Gowdy S 1 x S 2 and S 3 cosmologies are encoded in an axisymmetric field on the sphere S 2 . Recently, it has been shown that a standard field parametrization of these reduced models admits no Fock quantization with a unitary dynamics. This lack of unitarity is surpassed by a convenient redefinition of the field and the choice of an adequate complex structure. The result is a Fock quantization where both the dynamics and the SO(3)-symmetries of the field equations are unitarily implemented. The present work proves that this Fock representation is in fact unique inasmuch as, up to equivalence, there exists no other possible choice of SO(3)-invariant complex structure leading to a unitary implementation of the time evolution

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)

Dirac-Fock atomic electronic structure calculations using different nuclear charge distributions

NARCIS (Netherlands)

Visscher, L; Dyall, KG

1997-01-01

Numerical Hartree-Fock calculations based on the Dirac-Coulomb Hamiltonian for the first 109 elements of the periodic table are presented. The results give the total electronic energy, as a function of the nuclear model that is used, for four different models of the nuclear charge distribution. The

Monitoring the expansion of built-up areas in Seberang Perai region, Penang State, Malaysia

International Nuclear Information System (INIS)

Samat, N

2014-01-01

Rapid urbanization has caused land use transformation and encroachment of built environment into arable agriculture land. Uncontrolled expansion could bring negative impacts to society, space and the environment. Therefore, information on expansion and future spatial pattern of built-up areas would be useful for planners and decision makers in formulating policies towards managing and planning for sustainable urban development. This study demonstrates the usage of Geographic Information System in monitoring the expansion of built-up area in Seberang Perai region, Penang State, Malaysia. Built-up area has increased by approximately 20% between 1990 and 2001 and further increased by 12% between 2001 and 2007. New development is expected to continue encroach into existing open space and agriculture area since those are the only available land in this study area. The information on statistics of the expansion of built-up area and future spatial pattern of urban expansion were useful in planning and managing urban spatial growth

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

International Nuclear Information System (INIS)

Ayikoglu, A.

2008-01-01

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

Derivation of equation of quasipotential type using the method of Fock-- Podolsky

Energy Technology Data Exchange (ETDEWEB)

Blokhintsev, D I; Rizov, V A; Todorov, I T

1975-12-31

A quasipotential equation is derived for the relativistic Coulomb problem from the equations of motion of quantum electrodynamics using the method of Fock-- Podolsky (Tamm-Dancoff). Relation with an inhomogeneous equation for the 4-point retarded function is exhibited. (auth)

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

Science.gov (United States)

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

2013-05-01

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

Uniqueness of the Fock quantization of scalar fields in spatially flat cosmological spacetimes

Energy Technology Data Exchange (ETDEWEB)

Gomar, Laura Castelló [Facultad de Ciencias Físicas, Universidad Complutense de Madrid, Ciudad Universitaria, 28040 Madrid (Spain); Cortez, Jerónimo [Departamento de Física, Facultad de Ciencias, Universidad Nacional Autónoma de México, Mexico D.F. 04510 (Mexico); Blas, Daniel Martín-de; Marugán, Guillermo A. Mena [Instituto de Estructura de la Materia, CSIC, Serrano 121, 28006 Madrid (Spain); Velhinho, José M., E-mail: laucaste@estumail.ucm.es, E-mail: jacq@ciencias.unam.mx, E-mail: daniel.martin@iem.cfmac.csic.es, E-mail: jvelhi@ubi.pt [Departamento de Física, Faculdade de Ciências, Universidade da Beira Interior, R. Marquês D' Ávila e Bolama, 6201-001 Covilhã (Portugal)

2012-11-01

We study the Fock quantization of scalar fields in (generically) time dependent scenarios, focusing on the case in which the field propagation occurs in –either a background or effective– spacetime with spatial sections of flat compact topology. The discussion finds important applications in cosmology, like e.g. in the description of test Klein-Gordon fields and scalar perturbations in Friedmann-Robertson-Walker spacetime in the observationally favored flat case. Two types of ambiguities in the quantization are analyzed. First, the infinite ambiguity existing in the choice of a Fock representation for the canonical commutation relations, understandable as the freedom in the choice of inequivalent vacua for a given field. Besides, in cosmological situations, it is customary to scale the fields by time dependent functions, which absorb part of the evolution arising from the spacetime, which is treated classically. This leads to an additional ambiguity, this time in the choice of a canonical pair of field variables. We show that both types of ambiguities are removed by the requirements of (a) invariance of the vacuum under the symmetries of the three-torus, and (b) unitary implementation of the dynamics in the quantum theory. In this way, one arrives at a unique class of unitarily equivalent Fock quantizations for the system. This result provides considerable robustness to the quantum predictions and renders meaningful the confrontation with observation.

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

International Nuclear Information System (INIS)

Amusa, A.

1983-03-01

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

Dimensional and correlation effects of charged excitons in low-dimensional semiconductors

DEFF Research Database (Denmark)

Rønnow, Troels Frimodt; Pedersen, Thomas Garm; Cornean, Horia

2010-01-01

In this paper, we investigate the existence of bound trion states in fractional dimensional nanostructures, in terms of variational calculus. We start with trial states, then we refine the result with the help of the Hartree–Fock approximation and finally we use a partial basis expansion. We show...

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

Science.gov (United States)

Hesselmann, Andreas; Görling, Andreas

2011-01-21

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

Resonant state expansion applied to three-dimensional open optical systems

OpenAIRE

Doost, M. B.; Langbein, W.; Muljarov, E. A.

2014-01-01

The resonant-state expansion (RSE), a rigorous perturbative method in electrodynamics, is developed for three-dimensional open optical systems. Results are presented using the analytically solvable homogeneous dielectric sphere as unperturbed system. Since any perturbation which breaks the spherical symmetry mixes transverse electric (TE) and transverse magnetic (TM) modes, the RSE is extended here to include TM modes and a zero-frequency pole of the Green's function. We demonstrate the valid...

Unique Fock quantization of scalar cosmological perturbations

Science.gov (United States)

Fernández-Méndez, Mikel; Mena Marugán, Guillermo A.; Olmedo, Javier; Velhinho, José M.

2012-05-01

We investigate the ambiguities in the Fock quantization of the scalar perturbations of a Friedmann-Lemaître-Robertson-Walker model with a massive scalar field as matter content. We consider the case of compact spatial sections (thus avoiding infrared divergences), with the topology of a three-sphere. After expanding the perturbations in series of eigenfunctions of the Laplace-Beltrami operator, the Hamiltonian of the system is written up to quadratic order in them. We fix the gauge of the local degrees of freedom in two different ways, reaching in both cases the same qualitative results. A canonical transformation, which includes the scaling of the matter-field perturbations by the scale factor of the geometry, is performed in order to arrive at a convenient formulation of the system. We then study the quantization of these perturbations in the classical background determined by the homogeneous variables. Based on previous work, we introduce a Fock representation for the perturbations in which: (a) the complex structure is invariant under the isometries of the spatial sections and (b) the field dynamics is implemented as a unitary operator. These two properties select not only a unique unitary equivalence class of representations, but also a preferred field description, picking up a canonical pair of field variables among all those that can be obtained by means of a time-dependent scaling of the matter field (completed into a linear canonical transformation). Finally, we present an equivalent quantization constructed in terms of gauge-invariant quantities. We prove that this quantization can be attained by a mode-by-mode time-dependent linear canonical transformation which admits a unitary implementation, so that it is also uniquely determined.

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

Science.gov (United States)

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

2015-11-11

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

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.)

Quantum State Engineering Via Coherent-State Superpositions

Science.gov (United States)

Janszky, Jozsef; Adam, P.; Szabo, S.; Domokos, P.

1996-01-01

The quantum interference between the two parts of the optical Schrodinger-cat state makes possible to construct a wide class of quantum states via discrete superpositions of coherent states. Even a small number of coherent states can approximate the given quantum states at a high accuracy when the distance between the coherent states is optimized, e. g. nearly perfect Fock state can be constructed by discrete superpositions of n + 1 coherent states lying in the vicinity of the vacuum state.

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

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

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

BRST quantization of Yang-Mills theory: A purely Hamiltonian approach on Fock space

Science.gov (United States)

Öttinger, Hans Christian

2018-04-01

We develop the basic ideas and equations for the BRST quantization of Yang-Mills theories in an explicit Hamiltonian approach, without any reference to the Lagrangian approach at any stage of the development. We present a new representation of ghost fields that combines desirable self-adjointness properties with canonical anticommutation relations for ghost creation and annihilation operators, thus enabling us to characterize the physical states on a well-defined Fock space. The Hamiltonian is constructed by piecing together simple BRST invariant operators to obtain a minimal invariant extension of the free theory. It is verified that the evolution equations implied by the resulting minimal Hamiltonian provide a quantum version of the classical Yang-Mills equations. The modifications and requirements for the inclusion of matter are discussed in detail.

A uniqueness criterion for the Fock quantization of scalar fields with time-dependent mass

International Nuclear Information System (INIS)

Cortez, Jeronimo; Mena Marugan, Guillermo A; Olmedo, Javier; Velhinho, Jose M

2011-01-01

A major problem in the quantization of fields in curved spacetimes is the ambiguity in the choice of a Fock representation for the canonical commutation relations. There exists infinite number of choices leading to different physical predictions. In stationary scenarios, a common strategy is to select a vacuum (or a family of unitarily equivalent vacua) by requiring invariance under the spacetime symmetries. When stationarity is lost, a natural generalization consists in replacing time invariance by unitarity in the evolution. We prove that when the spatial sections are compact, the criterion of a unitary dynamics, together with the invariance under the spatial isometries, suffices to select a unique family of Fock quantizations for a scalar field with time-dependent mass. (fast track communication)

A suggested periodic table up to Z≤ 172, based on Dirac-Fock calculations on atoms and ions.

Science.gov (United States)

Pyykkö, Pekka

2011-01-07

Extended Average Level (EAL) Dirac-Fock calculations on atoms and ions agree with earlier work in that a rough shell-filling order for the elements 119-172 is 8s Periodic Table develops further that of Fricke, Greiner and Waber [Theor. Chim. Acta 1971, 21, 235] by formally assigning the elements 121-164 to (nlj) slots on the basis of the electron configurations of their ions. Simple estimates are made for likely maximum oxidation states, i, of these elements M in their MX(i) compounds, such as i = 6 for UF(6). Particularly high i are predicted for the 6f elements.

Effect of the Affordable Care Act Medicaid Expansion on Emergency Department Visits: Evidence From State-Level Emergency Department Databases.

Science.gov (United States)

Nikpay, Sayeh; Freedman, Seth; Levy, Helen; Buchmueller, Tom

2017-08-01

We assess whether the expansion of Medicaid under the Patient Protection and Affordable Care Act (ACA) results in changes in emergency department (ED) visits or ED payer mix. We also test whether the size of the change in ED visits depends on the change in the size of the Medicaid population. Using all-capture, longitudinal, state data from the Agency for Healthcare Research and Quality's Fast Stats program, we implemented a difference-in-difference analysis, which compared changes in ED visits per capita and the share of ED visits by payer (Medicaid, uninsured, and private insurance) in 14 states that did and 11 states that did not expand Medicaid in 2014. Analyses controlled for state-level demographic and economic characteristics. We found that total ED use per 1,000 population increased by 2.5 visits more in Medicaid expansion states than in nonexpansion states after 2014 (95% confidence interval [CI] 1.1 to 3.9). Among the visit types that could be measured, increases in ED visits were largest for injury-related visits and for states with the largest changes in Medicaid enrollment. Compared with nonexpansion states, in expansion states the share of ED visits covered by Medicaid increased 8.8 percentage points (95% CI 5.0 to 12.6), whereas the uninsured share decreased by 5.3 percentage points (95% CI -1.7 to -8.9). The ACA's Medicaid expansion has resulted in changes in payer mix. Contrary to other studies of the ACA's effect on ED visits, our study found that the expansion also increased use of the ED, consistent with polls of emergency physicians. Copyright © 2017 American College of Emergency Physicians. Published by Elsevier Inc. All rights reserved.

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

International Nuclear Information System (INIS)

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

1994-01-01

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

Time-dependent quantum many-body theory of identical bosons in a double well: Early-time ballistic interferences of fragmented and number entangled states

International Nuclear Information System (INIS)

Masiello, David J.; Reinhardt, William P.

2007-01-01

A time-dependent multiconfigurational self-consistent field theory is presented to describe the many-body dynamics of a gas of identical bosonic atoms confined to an external trapping potential at zero temperature from first principles. A set of generalized evolution equations are developed, through the time-dependent variational principle, which account for the complete and self-consistent coupling between the expansion coefficients of each configuration and the underlying one-body wave functions within a restricted two state Fock space basis that includes the full effects of the condensate's mean field as well as atomic correlation. The resulting dynamical equations are a classical Hamiltonian system and, by construction, form a well-defined initial value problem. They are implemented in an efficient numerical algorithm. An example is presented, highlighting the generality of the theory, in which the ballistic expansion of a fragmented condensate ground state is compared to that of a macroscopic quantum superposition state, taken here to be a highly entangled number state, upon releasing the external trapping potential. Strikingly different many-body matter-wave dynamics emerge in each case, accentuating the role of both atomic correlation and mean-field effects in the two condensate states

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 (HF) method and density functional theory calculations of Methanol to Gasoline (MTG) reaction

International Nuclear Information System (INIS)

Seddigi, Z.S.

2004-01-01

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

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

CERN Document Server

Zasorin, Y V

2002-01-01

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

Fock space representation of differential calculus on the noncommutative quantum space

International Nuclear Information System (INIS)

Mishra, A.K.; Rajasekaran, G.

1997-01-01

A complete Fock space representation of the covariant differential calculus on quantum space is constructed. The consistency criteria for the ensuing algebraic structure, mapping to the canonical fermions and bosons and the consequences of the new algebra for the statistics of quanta are analyzed and discussed. The concept of statistical transmutation between bosons and fermions is introduced. copyright 1997 American Institute of Physics

The Mehler-Fock transform of general order and arbitrary index and its inversion

Directory of Open Access Journals (Sweden)

Cyril Nasim

1984-01-01

Full Text Available An integral transform involving the associated Legendre function of zero order, P−12+iτ(x, x∈[1,∞, as the kernel (considered as a function of τ, is called Mehler-Fock transform. Some generalizations, involving the function P−12+iτμ(x, where the order μ is an arbitrary complex number, including the case when μ=0,1,2,… have been known for some time. In this present note, we define a general Mehler-Fock transform involving, as the kernel, the Legendre function P−12+tμ(x, of general order μ and an arbitrary index −12+t, t=σ+iτ, −∞<τ<∞. Then we develop a symmetric inversion formulae for these transforms. Many well-known results are derived as special cases of this general form. These transforms are widely used for solving many axisymmetric potential problems.

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.)

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

Science.gov (United States)

Kobus, Jacek

2013-03-01

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

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

Science.gov (United States)

Khoromskaia, Venera; Khoromskij, Boris N

2015-12-21

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

Exchange gate on the qudit space and Fock space

International Nuclear Information System (INIS)

Fujii, Kazuyuki

2003-01-01

We construct an exchange gate with small elementary gates on the space of qudits, which consist of three controlled shift gates and three 'reverse' gates. This is a natural extension of the qubit case. We also consider a similar situation in Fock space, but in this case we find some differences. However, we can construct the exchange gate by making use of a generalized coherent operator based on the Lie algebra su(2), which is a well-known method in quantum optics. We also make a brief comment on 'imperfect clones'

Dirac-Fock-Breit-Gaunt calculations for tungsten hexacarbonyl W(CO)6.

Science.gov (United States)

Malli, Gulzari L

2016-05-21

The first all-electron fully relativistic Dirac-Fock-Breit-Gaunt (DFBG), Dirac-Fock (DF), and nonrelativistic (NR) Hartree-Fock (HF) calculations are reported for octahedral (Oh) tungsten hexacarbonyl W(CO)6. Our DF and NR HF calculations predict atomization energy of 73.76 and 70.33 eV, respectively. The relativistic contribution of ∼3.4 eV to the atomization energy of W(CO)6 is fairly significant. The DF and NR energy for the reaction W + 6CO → W(CO)6 is calculated as -7.90 and -8.86 eV, respectively. The mean bond energy predicted by our NR and DF calculations is 142.5 kJ/mol and 177.5 kJ/mol, respectively, and our predicted DF mean bond energy is in excellent agreement with the experimental value of 179 kJ/mol quoted in the literature. The relativistic effects contribute ∼35 kJ/mol to the mean bond energy and the calculated BSSE is 1.6 kcal/mol, which indicates that the triple zeta basis set used here is fairly good. The mean bond energy and the atomization energy calculated in our DFBG SCF calculations, which include variationally both the relativistic and magnetic Breit effects, is 157.4 kJ/mol and 68.84 eV, respectively. The magnetic Breit effects lead to a decrease of ∼20 kJ/mol and ∼4.9 eV for the mean bond energy and atomization energy, respectively, for W(CO)6. Our calculated magnetic Breit interaction energy of -9.79 eV for the energy of reaction (ΔE) for W + 6CO → W(CO)6 is lower by ∼1.90 eV as compared to the corresponding DF value (ΔE) and contributes significantly to the ΔE. A detailed discussion is presented of electronic structure, bonding, and molecular energy levels at various levels of theory for W(CO)6.

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

Energy Technology Data Exchange (ETDEWEB)

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

1997-06-01

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

State Medicaid Expansions for Parents Led to Increased Coverage and Prenatal Care Utilization among Pregnant Mothers.

Science.gov (United States)

Wherry, Laura R

2017-12-28

To evaluate impacts of state Medicaid expansions for low-income parents on the health insurance coverage, pregnancy intention, and use of prenatal care among mothers who became pregnant. Person-level data for women with a live birth from the 1997-2012 Pregnancy Risk Assessment Monitoring System. The sample was restricted to women who were already parents using information on previous live births and combined with information on state Medicaid policies for low-income parents. I used a measure of expanded generosity of state Medicaid eligibility for low-income parents to estimate changes in health insurance, pregnancy intention, and prenatal care for pregnant mothers associated with Medicaid expansion. I found an increase in prepregnancy health insurance coverage and coverage during pregnancy among pregnant mothers, as well as earlier initiation of prenatal care, associated with the expansions. Among pregnant mothers with less education, I found an increase in the adequacy of prenatal care utilization. Expanded Medicaid coverage for low-income adults has the potential to increase a woman's health insurance coverage prior to pregnancy, as well as her insurance coverage and medical care receipt during pregnancy. © Health Research and Educational Trust.

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

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

Analysis of equations of state and temperature dependence of thermal expansivity and bulk modulus for silicon

International Nuclear Information System (INIS)

Pandya, Tushar C; Bhatt, Apoorva D; Thakar, Nilesh A

2012-01-01

In the present paper an attempt has been made for the comparative study of different equations of state for silicon (Phase-1, cubic diamond structure) in the pressure range of 0-11 GPa. We compare the results of different equations of state (EOS) with available experimental data. The Kwon and Kim EOS is found to give far better agreement with the available experimental data. Results obtained by Poirier-Tarantola, Vinet, Tait and Suzuki's equations of state are not giving satisfactory agreement with the available experimental data. In the present study simple methods based on thermodynamic functions are presented to investigate the temperature dependence of thermal expansivity and bulk modulus for silicon. The results are reported for silicon. The calculated values of thermal expansivity are in good agreement with experimental data.

Light-cone quantization and hadron structure

International Nuclear Information System (INIS)

Brodsky, S.J.

1996-04-01

Quantum chromodynamics provides a fundamental description of hadronic and nuclear structure and dynamics in terms of elementary quark and gluon degrees of freedom. In practice, the direct application of QCD to reactions involving the structure of hadrons is extremely complex because of the interplay of nonperturbative effects such as color confinement and multi-quark coherence. In this talk, the author will discuss light-cone quantization and the light-cone Fock expansion as a tractable and consistent representation of relativistic many-body systems and bound states in quantum field theory. The Fock state representation in QCD includes all quantum fluctuations of the hadron wavefunction, including fax off-shell configurations such as intrinsic strangeness and charm and, in the case of nuclei, hidden color. The Fock state components of the hadron with small transverse size, which dominate hard exclusive reactions, have small color dipole moments and thus diminished hadronic interactions. Thus QCD predicts minimal absorptive corrections, i.e., color transparency for quasi-elastic exclusive reactions in nuclear targets at large momentum transfer. In other applications, such as the calculation of the axial, magnetic, and quadrupole moments of light nuclei, the QCD relativistic Fock state description provides new insights which go well beyond the usual assumptions of traditional hadronic and nuclear physics

Geographic Expansion of Lyme Disease in the Southeastern United States, 2000-2014.

Science.gov (United States)

Lantos, Paul M; Nigrovic, Lise E; Auwaerter, Paul G; Fowler, Vance G; Ruffin, Felicia; Brinkerhoff, R Jory; Reber, Jodi; Williams, Carl; Broyhill, James; Pan, William K; Gaines, David N

2015-12-01

Background.  The majority of Lyme disease cases in the United States are acquired on the east coast between northern Virginia and New England. In recent years the geographic extent of Lyme disease has been expanding, raising the prospect of Lyme disease becoming endemic in the southeast. Methods.  We collected confirmed and probable cases of Lyme disease from 2000 through 2014 from the Virginia Department of Health and North Carolina Department of Public Health and entered them in a geographic information system. We performed spatial and spatiotemporal cluster analyses to characterize Lyme disease expansion. Results.  There was a marked increase in Lyme disease cases in Virginia, particularly from 2007 onwards. Northern Virginia experienced intensification and geographic expansion of Lyme disease cases. The most notable area of expansion was to the southwest along the Appalachian Mountains with development of a new disease cluster in the southern Virginia mountain region. Conclusions.  The geographic distribution of Lyme disease cases significantly expanded in Virginia between 2000 and 2014, particularly southward in the Virginia mountain ranges. If these trends continue, North Carolina can expect autochthonous Lyme disease transmission in its mountain region in the coming years.

A Hartree–Fock study of the confined helium atom: Local and global basis set approaches

Energy Technology Data Exchange (ETDEWEB)

Young, Toby D., E-mail: tyoung@ippt.pan.pl [Zakład Metod Komputerowych, Instytut Podstawowych Prolemów Techniki Polskiej Akademia Nauk, ul. Pawińskiego 5b, 02-106 Warszawa (Poland); Vargas, Rubicelia [Universidad Autónoma Metropolitana Iztapalapa, División de Ciencias Básicas e Ingenierías, Departamento de Química, San Rafael Atlixco 186, Col. Vicentina, Iztapalapa, D.F. C.P. 09340, México (Mexico); Garza, Jorge, E-mail: jgo@xanum.uam.mx [Universidad Autónoma Metropolitana Iztapalapa, División de Ciencias Básicas e Ingenierías, Departamento de Química, San Rafael Atlixco 186, Col. Vicentina, Iztapalapa, D.F. C.P. 09340, México (Mexico)

2016-02-15

Two different basis set methods are used to calculate atomic energy within Hartree–Fock theory. The first is a local basis set approach using high-order real-space finite elements and the second is a global basis set approach using modified Slater-type orbitals. These two approaches are applied to the confined helium atom and are compared by calculating one- and two-electron contributions to the total energy. As a measure of the quality of the electron density, the cusp condition is analyzed. - Highlights: • Two different basis set methods for atomic Hartree–Fock theory. • Galerkin finite element method and modified Slater-type orbitals. • Confined atom model (helium) under small-to-extreme confinement radii. • Detailed analysis of the electron wave-function and the cusp condition.

Implications of water constraints for electricity capacity expansion in the United States

Science.gov (United States)

Liu, L.; Hejazi, M. I.; Iyer, G.; Forman, B. A.

2017-12-01

U.S. electricity generation is vulnerable to water supply since water is required for cooling. Constraints on the availability of water will therefore necessitate adaptive planning by the power generation sector. Hence, it is important to integrate restrictions in water availability in electricity capacity planning in order to better understand the economic viability of alternative capacity planning options. The study of the implications of water constraints for the U.S. power generation system is limited in terms of scale and robustness. We extend previous studies by including physical water constraints in a state-level model of the U.S. energy system embedded within a global integrated assessment model (GCAM-USA). We focus on the implications of such constraints for the U.S. electricity capacity expansion, integrating both supply and demand effects under a consistent framework. Constraints on the availability of water have two general effects across the U.S. First, water availability constraints increase the cost of electricity generation, resulting in reduced electrification of end-use sectors. Second, water availability constraints result in forced retirements of water-intensive technologies such as thermoelectric coal- and gas- fired technologies before the end of their natural lifetimes. The demand for electricity is then met by an increase in investments in less water-dependent technologies such as wind and solar photovoltaic. Our results show that the regional patterns of the above effects are heterogeneous across the U.S. In general, the impacts of water constraints on electricity capacity expansion are more pronounced in the West than in the East. This is largely because of lower water availability in the West compared to the East due to lower precipitation in the Western states. Constraints on the availability of water might also have important implications for U.S. electricity trade. For example, under severe constraints on the availability of water

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

Energy Technology Data Exchange (ETDEWEB)

Dupuis, M. (ed.)

1981-02-01

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

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

International Nuclear Information System (INIS)

Dupuis, M.

1981-02-01

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

On the Efficiency of Algorithms for Solving Hartree–Fock and Kohn–Sham Response Equations

DEFF Research Database (Denmark)

Kauczor, Joanna; Jørgensen, Poul; Norman, Patrick

2011-01-01

The response equations as occurring in the Hartree–Fock, multiconfigurational self-consistent field, and Kohn–Sham density functional theory have identical matrix structures. The algorithms that are used for solving these equations are discussed, and new algorithms are proposed where trial vectors...

Phase squeezed states

International Nuclear Information System (INIS)

Chizhov, A.V.; Paris, M.G.A.

1998-01-01

Phase squeezed states of a single mode radiation field have been introduced as eigenstates of a linear combination of lowering and raising operators. The explicit expression in the Fock basis has been obtained and some relevant properties have been illustrated. (author)

The Economic Impact of Medicaid Expansion on Pennsylvania.

Science.gov (United States)

Price, Carter C; Donohue, Julie M; Saltzman, Evan; Woods, Dulani; Eibner, Christine

2013-01-01

The Affordable Care Act is a substantial reform of the U.S. health care insurance system. Using the RAND COMPARE model, researchers assessed the act's potential economic effects on Pennsylvania, factoring in an optional expansion of Medicaid, and found the state would enjoy significant net benefits. With or without the expansion of Medicaid, the act will increase insurance coverage to hundreds of thousands of Pennsylvanians, but the COMPARE model estimates that the expansion of Medicaid eligibility would cover an additional 350,000 people and bring more than $2 billion in federal spending into the state annually than if the state did not expand. Should the state expand Medicaid, the additional spending will add more than $3 billion a year to the state's GDP and support 35,000 jobs. But Medicaid expansion is not without cost for the state; the estimated cumulative effect on Pennsylvania's Medicaid spending will be $180 million higher with the expansion than without between 2014 and 2020. Substantial reductions in uncompensated care costs for hospitals are possible even without expansion, but savings to hospitals for uncompensated care funding are even larger with the Medicaid expansion, amounting to $550 million or more each year.

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.

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

Science.gov (United States)

Rayka, Milad; Goli, Mohammad; Shahbazian, Shant

2018-02-07

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

Perturbation expansions generated by an approximate propagator

International Nuclear Information System (INIS)

Znojil, M.

1987-01-01

Starting from a knowledge of an approximate propagator R at some trial energy guess E 0 , a new perturbative prescription for p-plet of bound states and of their energies is proposed. It generalizes the Rayleigh-Schroedinger (RS) degenerate perturbation theory to the nondiagonal operators R (eliminates a RS need of their diagnolisation) and defines an approximate Hamiltonian T by mere inversion. The deviation V of T from the exact Hamiltonian H is assumed small only after a substraction of a further auxiliary Hartree-Fock-like separable ''selfconsistent'' potential U of rank p. The convergence is illustrated numerically on the anharmonic oscillator example

The influence of the magnetic state on the thermal expansion in 1:2 rare earth intermetallic compounds

International Nuclear Information System (INIS)

Gratz, E.; Lindbaum, A.

1994-01-01

The attempt is made to demonstrate on some selected rare earth intermetallics the influence of the magnetic state on the thermal expansion. Using the X-ray powder diffraction method we investigated the thermal expansion of some selected nonmagnetic compounds (YAl 2 , YNi 2 and YCo 2 ) and some magnetic RE (rare earth) - cobalt compounds (RCo 2 ) in the temperature range from 4 up to 450 K. All these compounds crystallize in the C15-type structure (cubic Laves phase structure). By comparing the nonmagnetic Y-based compounds we could show that there is an enhanced contribution of the 3d electrons to the thermal expansion in YCo 2 . In the magnetic RCo 2 compounds the induced 3d magnetism gives rise to large volume anomalies at the magnetic ordering temperature T c . Below T c there is in addition a distortion of the cubic unit cell due to the interaction of the magnetically ordered RE ions with the anisotropic crystal field.The thermal expansion of the orthorhombic TmCu 2 , GdCu 2 and YCu 2 compounds has also been investigated for comparison. The influence of the crystal field on the thermal expansion in TmCu 2 in the paramagnetic range (TmCu 2 orders magnetically at T N =6.3 K) has been determined by comparing the thermal expansion of the nonmagnetic YCu 2 with that of TmCu 2 . The data thus obtained are compared with a theoretical model. GdCu 2 , for which the influence of the crystal field can be neglected, has been investigated in order to study the influence of the exchange interaction in the magnetically ordered state (below 42 K). ((orig.))

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

Orthogonality-condition model for bound states with a separable expansion of the potential

International Nuclear Information System (INIS)

Pal, K.F.

1984-01-01

A very efficient solution of the equation of Saito's orthogonality-condition model (OCM) is reported for bound states by means of a separable expansion of the potential (PSE method). Some simplifications of the published formulae of the PSE method is derived, which facilitate its application to the OCM and may be useful in solving the Schroedinger equation as well. (author)

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.)

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.

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

Science.gov (United States)

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

1987-01-01

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

Discrete expansions of continuum functions. General concepts

International Nuclear Information System (INIS)

Bang, J.; Ershov, S.N.; Gareev, F.A.; Kazacha, G.S.

1979-01-01

Different discrete expansions of the continuum wave functions are considered: pole expansion (according to the Mittag-Lefler theorem), Weinberg states. The general property of these groups of states is their completeness in the finite region of space. They satisfy the Schroedinger type equations and are matched with free solutions of the Schroedinger equation at the boundary. Convergence of expansions for the S matrix, the Green functions and the continuous-spectrum wave functions is studied. A new group of states possessing the best convergence is introduced

Expansion joints for LMFBR

Energy Technology Data Exchange (ETDEWEB)

Dzenus, M.; Hundhausen, W.; Jansing, W.

1979-10-15

This discourse recounts efforts put into the SNR-2 project; specifically the development of compensation devices. The various prototypes of these compensation devices are described and the state of development reviewed. The expansion joints were developed on the basis of specific design criteria whereby differentiation is made between expansion joints of small and large nominal diameter. Expansion joints for installation in the sodium-filled primary piping are equipped with safety bellows in addition to the actual working bellows.

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

Science.gov (United States)

Singh, Narendra; Aggarwal, Sunny

2018-03-01

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

High carbon losses due to recent cropland expansion in the United States

Science.gov (United States)

Spawn, S.; Lark, T.; Gibbs, H.

2017-12-01

Land conversion for agriculture in the United States has reached record highs in recent years. From 2008 to 2012 nearly 30,000 square kilometers of previously un-cultivated land were converted to agricultural land use with much of this expansion occurring on grasslands (77%) and shrublands (8%). To understand the effects of this conversion on global C cycling, we created novel, spatially explicit biomass maps for these biomes by combining existing satellite data products with models derived from field measurements. We then estimated changes in existing C stocks by combining our derived data with existing Landsat-scale data on land cover, land conversion, forest biomass and soil organic carbon (C) stocks. We find that conversion results in annual C losses of approximately 25 Tg C from US terrestrial ecosystems. Nationwide, roughly 80% of total emissions result from committed soil organic C losses. While biomass losses from expansion into forests and wetlands are disproportionately high per unit area, the vast majority of C losses occurred in grassland ecosystems, with grassland roots representing close to 70% of total biomass losses across all biomes. C losses are partially offset each year by agricultural abandonment which we estimate could sequester as much as 15 Tg C, annually. Taken together, we find that US agricultural expansion results in net annual emissions of 10 Tg C which is nearly 30% of emissions from existing US croplands. Our estimate is comparable to a recent analogous estimate for conversion of the Brazilian Cerrado and is equivalent to 10% of annual C losses from pantropical deforestation, suggesting that the effects of US cropland expansion could be globally significant.

Interbasis expansions for isotropic harmonic oscillator

Energy Technology Data Exchange (ETDEWEB)

Dong, Shi-Hai, E-mail: dongsh2@yahoo.com [Departamento de Física, Escuela Superior de Física y Matemáticas, Instituto Politécnico Nacional, Edificio 9, Unidad Profesional Adolfo López Mateos, Mexico D.F. 07738 (Mexico)

2012-03-12

The exact solutions of the isotropic harmonic oscillator are reviewed in Cartesian, cylindrical polar and spherical coordinates. The problem of interbasis expansions of the eigenfunctions is solved completely. The explicit expansion coefficients of the basis for given coordinates in terms of other two coordinates are presented for lower excited states. Such a property is occurred only for those degenerated states for given principal quantum number n. -- Highlights: ► Exact solutions of harmonic oscillator are reviewed in three coordinates. ► Interbasis expansions of the eigenfunctions is solved completely. ► This is occurred only for those degenerated states for given quantum number n.

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

International Nuclear Information System (INIS)

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

1997-01-01

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

Correlation effects beyond coupled cluster singles and doubles approximation through Fock matrix dressing.

Science.gov (United States)

Maitra, Rahul; Nakajima, Takahito

2017-11-28

We present an accurate single reference coupled cluster theory in which the conventional Fock operator matrix is suitably dressed to simulate the effect of triple and higher excitations within a singles and doubles framework. The dressing thus invoked originates from a second-order perturbative approximation of a similarity transformed Hamiltonian and induces higher rank excitations through local renormalization of individual occupied and unoccupied orbital lines. Such a dressing is able to recover a significant amount of correlation effects beyond singles and doubles approximation, but only with an economic n 5 additional cost. Due to the inclusion of higher rank excitations via the Fock matrix dressing, this method is a natural improvement over conventional coupled cluster theory with singles and doubles approximation, and this method would be demonstrated via applications on some challenging systems. This highly promising scheme has a conceptually simple structure which is also easily generalizable to a multi-reference coupled cluster scheme for treating strong degeneracy. We shall demonstrate that this method is a natural lowest order perturbative approximation to the recently developed iterative n-body excitation inclusive coupled cluster singles and doubles scheme [R. Maitra et al., J. Chem. Phys. 147, 074103 (2017)].

Calculation of transition probabilities using the multiconfiguration Dirac-Fock method

International Nuclear Information System (INIS)

Kim, Yong Ki; Desclaux, Jean Paul; Indelicato, Paul

1998-01-01

The performance of the multiconfiguration Dirac-Fock (MCDF) method in calculating transition probabilities of atoms is reviewed. In general, the MCDF wave functions will lead to transition probabilities accurate to ∼ 10% or better for strong, electric-dipole allowed transitions for small atoms. However, it is more difficult to get reliable transition probabilities for weak transitions. Also, some MCDF wave functions for a specific J quantum number may not reduce to the appropriate L and S quantum numbers in the nonrelativistic limit. Transition probabilities calculated from such MCDF wave functions for nonrelativistically forbidden transitions are unreliable. Remedies for such cases are discussed

Generation of coherent states of photon-added type via pathway of eigenfunctions

International Nuclear Information System (INIS)

Gorska, K; Penson, K A; Duchamp, G H E

2010-01-01

We obtain and investigate the regular eigenfunctions of simple differential operators x r d r+1 /dx r+1 , r = 1, 2, ..., with the eigenvalues equal to 1. With the help of these eigenfunctions, we construct a non-unitary analogue of a boson displacement operator which will be acting on the vacuum. In this way, we generate collective quantum states of the Fock space which are normalized and equipped with the resolution of unity with the positive weight functions that we obtain explicitly. These states are thus coherent states in the sense of Klauder. They span the truncated Fock space without first r lowest-lying basis states: |0), |1), ..., |r - 1). These states are squeezed, sub-Poissonian in nature and reminiscent of photon-added states in Agarwal and Tara (1991 Phys. Rev. A 43 492).

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

34 CFR 361.35 - Innovation and expansion activities.

Science.gov (United States)

2010-07-01

... 34 Education 2 2010-07-01 2010-07-01 false Innovation and expansion activities. 361.35 Section 361... Innovation and expansion activities. (a) The State plan must assure that the State will reserve and use a...) To support the funding of— (i) The State Rehabilitation Council, if the State has a Council...

Medicaid expansion and access to care among cancer survivors: a baseline overview.

Science.gov (United States)

Tarazi, Wafa W; Bradley, Cathy J; Harless, David W; Bear, Harry D; Sabik, Lindsay M

2016-06-01

Medicaid expansion under the Affordable Care Act facilitates access to care among vulnerable populations, but 21 states have not yet expanded the program. Medicaid expansions may provide increased access to care for cancer survivors, a growing population with chronic conditions. We compare access to health care services among cancer survivors living in non-expansion states to those living in expansion states, prior to Medicaid expansion under the Affordable Care Act. We use the 2012 and 2013 Behavioral Risk Factor Surveillance System to estimate multiple logistic regression models to compare inability to see a doctor because of cost, having a personal doctor, and receiving an annual checkup in the past year between cancer survivors who lived in non-expansion states and survivors who lived in expansion states. Cancer survivors in non-expansion states had statistically significantly lower odds of having a personal doctor (adjusted odds ratio [AOR] 0.76, 95 % confidence interval [CI] 0.63-0.92, p Medicaid could potentially leave many cancer survivors with limited access to routine care. Existing disparities in access to care are likely to widen between cancer survivors in Medicaid non-expansion and expansion states.

Semi-classical analysis of the inner product of Bethe states

International Nuclear Information System (INIS)

Bettelheim, Eldad; Kostov, Ivan

2014-01-01

We study the inner product of two Bethe states, one of which is taken on-shell, in an inhomogeneous XXX chain in the Sutherland limit, where the number of magnons is comparable with the length L of the chain and the magnon rapidities arrange in a small number of macroscopically large Bethe strings. The leading order in the large L limit is known to be expressed through a contour integral of a dilogarithm. Here we derive the sub-leading term. Our analysis is based on a new contour-integral representation of the inner product in terms of a Fredholm determinant. We give two derivations of the sub-leading term. Besides a direct derivation by solving a Riemann–Hilbert problem, we give a less rigorous, but more intuitive derivation by field-theoretical methods. For that we represent the Fredholm determinant as an expectation value in a Fock space of chiral fermions and then bosonize. We construct a collective field for the bosonized theory, the short wave-length part of which may be evaluated exactly, while the long wave-length part is amenable to a 1/L expansion. Our treatment thus results in a systematic 1/L expansion of structure factors within the Sutherland limit. (paper)

Influence of scattering processes on electron quantum states in nanowires

Directory of Open Access Journals (Sweden)

Pozdnyakov Dmitry

2007-01-01

Full Text Available AbstractIn the framework of quantum perturbation theory the self-consistent method of calculation of electron scattering rates in nanowires with the one-dimensional electron gas in the quantum limit is worked out. The developed method allows both the collisional broadening and the quantum correlations between scattering events to be taken into account. It is an alternativeper seto the Fock approximation for the self-energy approach based on Green’s function formalism. However this approach is free of mathematical difficulties typical to the Fock approximation. Moreover, the developed method is simpler than the Fock approximation from the computational point of view. Using the approximation of stable one-particle quantum states it is proved that the electron scattering processes determine the dependence of electron energy versus its wave vector.

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

International Nuclear Information System (INIS)

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

1989-01-01

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

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

Directory of Open Access Journals (Sweden)

Nakatsukasa Takashi

2012-12-01

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

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

Science.gov (United States)

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

2016-01-01

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

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)

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

Energy Technology Data Exchange (ETDEWEB)

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

2001-02-01

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

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)

On the Fock space realizations of nonlinear algebras describing the high spin fields in AdS spaces

International Nuclear Information System (INIS)

Burdik, C.; Navratil, O.; Pashnev, A.

2002-01-01

The method of construction of Fock space realizations of Lie algebras is generalized for nonlinear algebras. We consider as an example the nonlinear algebra of constraints which describe the totally symmetric fields with higher spins in the AdS space-time

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

International Nuclear Information System (INIS)

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

2011-01-01

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

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

Science.gov (United States)

Chong, Jacky Jia Wei

2018-04-01

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

Theoretical calculations of electron-impact and radiative processes in atoms

International Nuclear Information System (INIS)

Pindzola, M.S.

1975-01-01

Electron-impact and radiative processes in atoms are investigated with particular attention paid to the effects of electron correlations. Using the optical potential method, the cross section for the elastic scattering of electrons by the neutral argon atom is calculated from 0 to 300 eV. Corrections to the Hartree--Fock cross section are obtained from a many-particle perturbation expansion. The effects of electron correlations are found to be quite significant at low energy. The optical potential results are compared with a polarized orbital calculation, the Born approximation and experiment. The 2s and 2p excitation cross sections for electron scattering on hydrogen are calculated by two similar methods. The distorted wave method is applied and the effect of calculating the outgoing scattered electron in the potential of the initial or final state is investigated. The imaginary part of the optical potential is also calculated in lowest order by the use of many-body diagrams. The subshell photoionization cross sections in argon are calculated using the acceleration, length and velocity forms of the dipole operator. First order electron correlation corrections to the Hartree--Fock approximation are obtained through the use of many-body perturbation theory. Also investigated is the two photon ionization cross section for the neutral argon atom. A double perturbation expansion in the Coulomb correlations and the atom-radiation field interaction is made. Contributions from intermediate states are obtained by direct summation over Hartree--Fock bound and continuum single particle states. The effects of electron correlations and photon radiative corrections are investigated

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

Energy Technology Data Exchange (ETDEWEB)

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

1992-12-31

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

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

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

KAUST Repository

Bučinský, Lukáš

2015-05-11

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

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)

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

The dual algebra of the Poincare group on Fock space

International Nuclear Information System (INIS)

Klink, W.H.; Iowa Univ., Iowa City, IA

1989-01-01

The Lie algebra of operators commuting with the Poincare group on the Fock space appropriate for a massive spinless particle is constructed in terms of raising and lowering operators indexed by a Lorentz invariant function. From the assumption that the phase operator is an element of this Lie algebra, it is shown that the scattering operator can be written as a unitary representation operator of the group associated with the Lie algebra. A simple choice of the phase operator shows that the Lorentz invariant function can be interpreted as a basic scattering amplitude, in the sense that all multiparticle scattering amplitudes can be written in terms of this basic scattering amplitude. (orig.)

The impact of the State Children's Health Insurance Program's unborn child ruling expansions on foreign-born Latina prenatal care and birth outcomes, 2000-2007.

Science.gov (United States)

Drewry, Jonathan; Sen, Bisakha; Wingate, Martha; Bronstein, Janet; Foster, E Michael; Kotelchuck, Milton

2015-07-01

The 2002 "unborn child ruling" resulted in State Children's Health Insurance Program (SCHIP) expansion for states to cover prenatal care for low-income women without health insurance. Foreign-born Latinas who do not qualify for Medicaid coverage theoretically should have benefited most from the policy ruling given their documented low rates of prenatal care utilization. This study compares prenatal care utilization and subsequent birth outcomes among foreign-born Latinas in six states that used the unborn child ruling to expand coverage to those in ten states that did not implement the expansion. This policy analysis examines cross-sectional pooled US natality data from the pre-enactment years (2000-2003) versus post-enactment years (2004-2007) to estimate the effect of the UCR on prenatal care utilization and birth outcome measures for foreign-born Latinas. Then using a difference-in-difference estimator, we assessed these differences across time for states that did or did not enact the unborn child ruling. Analyses were then replicated on a high-risk subset of the population (single foreign-born Latinas with lower levels of education). The SCHIP unborn child ruling policy expansion increased PNCU over time in the six enacting states. Foreign-born Latinas in expansion enacting states experienced increases in prenatal care utilization though only the high-risk subset were statistically significant. Birth outcomes did not change. The SCHIP unborn child ruling policy was associated with enhanced PNC for a subset of high-risk foreign-born Latinas.

Analytically continued Fock space multi-reference coupled-cluster theory: Application to the shape resonance

International Nuclear Information System (INIS)

Pal, Sourav; Sajeev, Y.; Vaval, Nayana

2006-01-01

The Fock space multi-reference coupled-cluster (FSMRCC) method is used for the study of the shape resonance energy and width in an electron-atom/molecule collision. The procedure is based upon combining a complex absorbing potential (CAP) with FSMRCC theory. Accurate resonance parameters are obtained by solving a small non-Hermitian eigen-value problem. We study the shape resonances in e - -C 2 H 4 and e - -Mg

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.)

Fuel Thermal Expansion (FTHEXP)

International Nuclear Information System (INIS)

Reymann, G.A.

1978-07-01

A model is presented which deals with dimensional changes in LWR fuel pellets caused by changes in temperature. It is capable of dealing with any combination of UO 2 and PuO 2 in solid, liquid or mixed phase states, and includes expansion due to the solid-liquid phase change. The function FTHEXP models fuel thermal expansion as a function of temperature, fraction of PuO 2 , and the fraction of fuel which is molten

Correlations and fluctuations in static and dynamic mean-field approaches

International Nuclear Information System (INIS)

Balian, R.; Veneroni, M.

1991-01-01

Let the state of a many-body system at an initial time be specified, completely or partly; find the expectation values, correlations and fluctuations of single-particle observables at a later time. The characteristic function of these observables is optimized within a general variational scheme. The expansion of the optimal characteristic function provides the same results as the conventional mean-field approaches for the thermodynamic potentials and the expectation values: for fermions the best initial state is then the Hartree-Fock (HF) solution and the evolution is described by the time-dependent Hartree-Fock (TDHF) equation. Two special cases are investigated as preliminary steps. The first case deals with the evaluation of correlations for static problems, where the initial and final times coincide. In the second special case, the exact initial state is assumed to be an independent-particle one. (K.A.) 23 refs.; 1 fig

Association Between the 2014 Medicaid Expansion and US Hospital Finances.

Science.gov (United States)

Blavin, Fredric

2016-10-11

The Affordable Care Act expanded Medicaid eligibility for millions of low-income adults. The choice for states to expand Medicaid could affect the financial health of hospitals by decreasing the proportion of patient volume and unreimbursed expenses attributable to uninsured patients while increasing revenue from newly covered patients. To estimate the association between the Medicaid expansion in 2014 and hospital finances by assessing differences between hospitals in states that expanded Medicaid and in those states that did not expand Medicaid. Observational study with analysis of data for nonfederal general medical or surgical hospitals in fiscal years 2011 through 2014, using data from the American Hospital Association Annual Survey and the Health Care Cost Report Information System from the US Centers for Medicare & Medicaid Services. Multivariable difference-in-difference regression analyses were used to compare states with Medicaid expansion with states without Medicaid expansion. Hospitals in states that expanded Medicaid eligibility before January 2014 were excluded. Medicaid expansion in 2014, accounting for variation in fiscal year start dates. Hospital-reported information on uncompensated care, uncompensated care as a percentage of total hospital expenses, Medicaid revenue, Medicaid as a percentage of total revenue, operating margins, and excess margins. The sample included between 1200 and 1400 hospitals per fiscal year in 19 states with Medicaid expansion and between 2200 and 2400 hospitals per fiscal year in 25 states without Medicaid expansion (with sample size varying depending on the outcome measured). Expansion of Medicaid was associated with a decline of $2.8 million (95% CI, -$4.1 to -$1.6 million; P policy change on hospitals' overall finances.

On higher-dimensional loop algebras, pseudodifferential operators and Fock space realizations

International Nuclear Information System (INIS)

Westerberg, A.

1997-01-01

We discuss a previously discovered extension of the infinite-dimensional Lie algebra map(M,g) which generalizes the Kac-Moody algebras in 1+1 dimensions and the Mickelsson-Faddeev algebras in 3+1 dimensions to manifolds M of general dimensions. Furthermore, we review the method of regularizing current algebras in higher dimensions using pseudodifferential operator (PSDO) symbol calculus. In particular, we discuss the issue of Lie algebra cohomology of PSDOs and its relation to the Schwinger terms arising in the quantization process. Finally, we apply this regularization method to the algebra with partial success, and discuss the remaining obstacles to the construction of a Fock space representation. (orig.)

Thermal expansion data

International Nuclear Information System (INIS)

Taylor, D.

1984-01-01

This paper gives regression data for a modified second order polynomial fitted to the expansion data of, and percentage expansions for dioxides with (a) the fluorite and antifluorite structure: AmO 2 , BkO 2 , CeO 2 , CmO 2 , HfO 2 , Li 2 O, NpO 2 , PrO 2 , PuO 2 , ThO 2 , UO 2 , ZrO 2 , and (b) the rutile structure: CrO 2 , GeO 2 , IrO 2 , MnO 2 , NbO 2 , PbO 2 , SiO 2 , SnO 2 , TeO 2 , TiO 2 and VO 2 . Reduced expansion curves for the dioxides showed only partial grouping into iso-electronic series for the fluorite structures and showed that the 'law of corresponding states' did not apply to the rutile structures. (author)

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

International Nuclear Information System (INIS)

Maedler, P.

1984-01-01

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

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 changing role of the State in the expansion of electricity supply in Latin America

International Nuclear Information System (INIS)

Batlle, Carlos; Perez-Arriaga, Ignacio J.; Barroso, Luiz A.

2010-01-01

Throughout the history of the electricity industry, regulatory reform has been driven by the pursuit of tools able to create conditions that would favour infrastructure investment and, generally, to surmount the obstacles that hinder system expansion. This article addresses the interaction between regulatory schemes and electric power generation investment, with a review of the changing role of the State in the expansion of electricity supply in Latin America. It contains a critical assessment of changes in the regulatory framework since the outset of electric power market reform, describing the successive approaches to regulation adopted in the last three decades. The aim of this analysis is to help identify the key factors underlying the evolution of energy policies and to contribute to the formulation of a prospective view of the direction this evolution may reasonably be expected to take. (author)

Potential implications for expansion of freeze-tolerant eucalyptus plantations on water resources in the southern United States

Science.gov (United States)

James M. Vose; Chelcy F. Miniat; Ge Sun; Peter V. Caldwell

2014-01-01

The potential expansion of freeze-tolerant (FT) Eucalyptus plantations in the United States has raised concerns about the implications for water resources. Modeling was used to examine the potential effects of expanding the distribution of FT Eucalyptus plantations in US Department of Agriculture Plant Hardiness Zones 8b and...

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

Science.gov (United States)

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

1994-01-01

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

Energies and lifetimes of excited states in copperlike Kr VIII

International Nuclear Information System (INIS)

Livingston, A.E.; Curtis, L.J.; Schectman, R.M.; Berry, H.G.

1980-01-01

The spectrum of Kr VIII has been observed between 180 and 2000 A by using foil excitation of 2.5--3.5-MeV krypton ions. Twenty new transitions have been classified and eleven new excited-state energies have been determined within the n=4 --7 shells. The ionization potential is derived to be 1 015 800 +- 200 cm -1 . The excited-state energies and fine structures are compared with recent relativistic Hartree-Fock calculations. The 4p-state lifetime has been measured by performing a simultaneous analysis of decay data for the 4p level and for its dominant cascade-repopulating levels. The 4p lifetime is found to be 30% shorter than previously measured values and is in excellent agreement with the result of a recent multiconfiguration Hartree-Fock calculation. The source of the discrepancy between this result and earlier measurements is discussed

The Mehler-Fock Transform in Signal Processing

Directory of Open Access Journals (Sweden)

Reiner Lenz

2017-06-01

Full Text Available Many signals can be described as functions on the unit disk (ball. In the framework of group representations it is well-known how to construct Hilbert-spaces containing these functions that have the groups SU(1,N as their symmetry groups. One illustration of this construction is three-dimensional color spaces in which chroma properties are described by points on the unit disk. A combination of principal component analysis and the Perron-Frobenius theorem can be used to show that perspective projections map positive signals (i.e., functions with positive values to a product of the positive half-axis and the unit ball. The representation theory (harmonic analysis of the group SU(1,1 leads to an integral transform, the Mehler-Fock-transform (MFT, that decomposes functions, depending on the radial coordinate only, into combinations of associated Legendre functions. This transformation is applied to kernel density estimators of probability distributions on the unit disk. It is shown that the transform separates the influence of the data and the measured data. The application of the transform is illustrated by studying the statistical distribution of RGB vectors obtained from a common set of object points under different illuminants.

An upper bound on the second order asymptotic expansion for the quantum communication cost of state redistribution

Energy Technology Data Exchange (ETDEWEB)

Datta, Nilanjana, E-mail: n.datta@statslab.cam.ac.uk [Statistical Laboratory, Centre for Mathematical Sciences, University of Cambridge, Wilberforce Road, Cambridge CB3 0WA (United Kingdom); Hsieh, Min-Hsiu, E-mail: Min-Hsiu.Hsieh@uts.edu.au [Centre for Quantum Computation and Intelligent Systems, Faculty of Engineering and Information Technology, University of Technology Sydney, NSW 2007 (Australia); Oppenheim, Jonathan, E-mail: j.oppenheim@ucl.ac.uk [Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT (United Kingdom); Department of Computer Science and Centre for Quantum Technologies, National University of Singapore, Singapore 119615 (Singapore)

2016-05-15

State redistribution is the protocol in which given an arbitrary tripartite quantum state, with two of the subsystems initially being with Alice and one being with Bob, the goal is for Alice to send one of her subsystems to Bob, possibly with the help of prior shared entanglement. We derive an upper bound on the second order asymptotic expansion for the quantum communication cost of achieving state redistribution with a given finite accuracy. In proving our result, we also obtain an upper bound on the quantum communication cost of this protocol in the one-shot setting, by using the protocol of coherent state merging as a primitive.

Provincial hydro expansions

Energy Technology Data Exchange (ETDEWEB)

Froschauer, K J

1993-01-01

A study of the development of five provincial hydroelectric utilities in Canada indicates that power companies and the state invited manufacturers to use hydroelectricity and natural resources in order to diversify provincial economies. These hydro expansions also show that utilities and government designed hydro projects to serve continental requirements; serving both objectives became problematic. It is argued that when the Canadian state and firms such as utilities use hydro expansions to serve both continentalism and industrialization, then at best they foster dependent industrialization and staple processing. At worst, they overbuild the infrastructure to generate provincial surplus energy for continental, rather than national, integration. Hydro developments became subject to state intervention in Canada mainly through the failures of private utilities to provide power for the less-lucrative industrial markets within provincial subregions. Although the state and utilities invited foreign firms to manufacture hydro equipment within the provinces and others to use electricity to diversify production beyond resource processing, such a diversification did not occur. Since 1962, ca 80% of industrial energy was used to semi-process wood-derived products, chemicals, and metals. The idea for a national power network became undermined by interprovincial political-economic factors and since 1963, the federal national/continential power policy prevailed. 187 refs., 6 figs., 52 tabs.

Ab initio calculation atomics ground state wave function for interactions Ion- Atom

International Nuclear Information System (INIS)

Shojaee, F.; Bolori zadeh, M. A.

2007-01-01

Ab initio calculation atomics ground state wave function for interactions Ion- Atom Atomic wave function expressed in a Slater - type basis obtained within Roothaan- Hartree - Fock for the ground state of the atoms He through B. The total energy is given for each atom.

Electron impact ionization of heavy ions: some surprises

International Nuclear Information System (INIS)

Younger, S.M.

1986-01-01

This paper reports the results of calculations of electron impact ionization cross sections for a variety of heavy ions using a distorted wave Born-exchange approximation. The target is described by a Hartree-Fock wavefunction. The scattering matrix element is represented by a triple partial wave expansion over incident, scattered, and ejected (originally bound) continuum states. These partial waves are computed in the potentials associated with the initial target (incident and scattered waves) and the residual ion (ejected waves). A Gauss integration was performed over the distribution of energy between the two final state continuum electrons. For ionization of closed d- and f-subshells, the ejected f-waves were computed in frozen-core term-dependent Hartree-Fock potentials, which include the strong repulsive contribution in singlet terms which arises from the interaction of an excited orbital with an almost closed shell. Ground state correlation was included in some calculations of ionization of d 10 subshells

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

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

OpenAIRE

Amour, Laurent; Khodja, Mohamed; Nourrigat, Jean

2011-01-01

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

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

International Nuclear Information System (INIS)

Brut, F.

1982-01-01

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

The effects of the physical states of a simulated fission product on the linear thermal expansion of (U0.924Ce0.076)O2

International Nuclear Information System (INIS)

Kim, Dong-Joo; Kim, Yong-Soo; Yang, Jae-Ho; Kim, Si-Hyung; Lee, Young-Woo; Kim, Han-Soo

2006-01-01

The linear thermal expansions of an (U 0.924 Ce 0.076 )O 2 pellet, doped a simulated fission product (Nd 2 O 3 or Ru), were measured from room temperature to 1673 K in a flowing argon atmosphere using TMA. Nd 2 O 3 and Ru represent the physical states of a fission product, a dissolved oxide and a metallic precipitate, respectively. Using the measured data, the mean coefficients of a linear thermal expansion was obtained as a function of the temperature, and the effects of the physical states of a simulated fission product on the thermal expansion were investigated. In the case of the Nd 2 O 3 forming a dissolved oxide, the thermal expansion of the sample increased and the increment was proportional to the Nd contents, because the melting point of the Nd 2 O 3 was lower than that of UO 2 and although the metallic precipitate hardly affected the crystal structure, the linear thermal expansion also increased with an increasing Ru contents

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

Science.gov (United States)

Lee, Hyun-Jung; Kim, Ki-Seok

2018-04-01

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

Ground state phase diagram of extended attractive Hubbard model

International Nuclear Information System (INIS)

Robaszkiewicz, S.; Chao, K.A.; Micnas, R.

1980-08-01

The ground state phase diagram of the extended Hubbard model with intraatomic attraction has been derived in the Hartree-Fock approximation formulated in terms of the Bogoliubov variational approach. For a given value of electron density, the nature of the ordered ground state depends essentially on the sign and the strength of the nearest neighbor coupling. (author)

Alloy design as an inverse problem of cluster expansion models

DEFF Research Database (Denmark)

Larsen, Peter Mahler; Kalidindi, Arvind R.; Schmidt, Søren

2017-01-01

Central to a lattice model of an alloy system is the description of the energy of a given atomic configuration, which can be conveniently developed through a cluster expansion. Given a specific cluster expansion, the ground state of the lattice model at 0 K can be solved by finding the configurat......Central to a lattice model of an alloy system is the description of the energy of a given atomic configuration, which can be conveniently developed through a cluster expansion. Given a specific cluster expansion, the ground state of the lattice model at 0 K can be solved by finding...... the inverse problem in terms of energetically distinct configurations, using a constraint satisfaction model to identify constructible configurations, and show that a convex hull can be used to identify ground states. To demonstrate the approach, we solve for all ground states for a binary alloy in a 2D...

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)

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

Science.gov (United States)

Hermes, Matthew R; Hirata, So

2015-09-14

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

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.)

Medicaid Participation among Liver Transplant Candidates after the Affordable Care Act Medicaid Expansion.

Science.gov (United States)

Tumin, Dmitry; Beal, Eliza W; Mumtaz, Khalid; Hayes, Don; Tobias, Joseph D; Pawlik, Timothy M; Washburn, W Kenneth; Black, Sylvester M

2017-08-01

The 2014 Medicaid expansion in participating states increased insurance coverage among people with chronic health conditions, but its implications for access to surgical care remain unclear. We investigated how Medicaid expansion influenced the insurance status of candidates for liver transplantation (LT) and transplant center payor mix. Data on LT candidates aged 18 to 64 years, in 2012 to 2013 (pre-expansion) and 2014 to 2015 (post-expansion), were obtained from the United Network for Organ Sharing registry. Change between the 2 periods in the percent of LT candidates using Medicaid was compared between expansion and nonexpansion states. Multivariable logistic regression was used to determine how Medicaid expansion influenced individual LT candidates' likelihood of using Medicaid insurance. The study included 33,017 LT candidates, of whom 29,666 had complete data for multivariable analysis. Medicaid enrollment increased by 4% after Medicaid expansion in participating states. One-quarter of the transplant centers in these states experienced ≥10% increase in the proportion of LT candidates using Medicaid insurance. Multivariable analysis confirmed that Medicaid expansion was associated with increased odds of LT candidates using Medicaid insurance (odds ratio 1.49; 95% CI 1.34, 1.66; p Medicaid expansion states during the post-expansion period. Candidates for LT became more likely to use Medicaid after the 2014 Medicaid expansion policy came into effect. Enactment of this policy did not appear to increase access to LT or address socioeconomic and demographic disparities in access to the LT wait list. Copyright © 2017 American College of Surgeons. Published by Elsevier Inc. All rights reserved.

K-dimensional trio coherent states

International Nuclear Information System (INIS)

Yi, Hyo Seok; Nguyen, Ba An; Kim, Jaewan

2004-01-01

We introduce a novel class of higher-order, three-mode states called K-dimensional trio coherent states. We study their mathematical properties and prove that they form a complete set in a truncated Fock space. We also study their physical content by explicitly showing that they exhibit nonclassical features such as oscillatory number distribution, sub-Poissonian statistics, Cauchy-Schwarz inequality violation and phase-space quantum interferences. Finally, we propose an experimental scheme to realize the state with K = 2 in the quantized vibronic motion of a trapped ion

Convergence patterns of the configuration-interaction expansion for excited 21S and 31S states of the helium atom

International Nuclear Information System (INIS)

Jankowski, K.; Malinowski, P.; Polasik, M.

1977-01-01

The convergence patterns of the l expansion of the wavefunction for the excited 2 1 S and 3 1 S states of the helium atom are studied by means of the variational method. Particular attention is devoted to the radial energy limits. (author)

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

Science.gov (United States)

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

2010-08-10

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

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

Cropland expansion in Brazil, 2000 to 2014

Science.gov (United States)

Zalles, V.; Hansen, M.; Potapov, P.; Stehman, S. V.; Tyukavina, A.; Pickens, A. H.; Okpa, C.; Aguilar, R.; John, N.; Chavez, S.

2017-12-01

Brazil has become a global leader in the production of commodity row crops such as soybean, sugarcane, cotton, and corn. Here, we employ 30m spatial resolution Landsat data to estimate cropland extent in the year 2000 and its subsequent expansion through 2014. A probability-based sample of reference data allows us to report unbiased estimates of national, biome, and state-scale area of crop expansion with associated uncertainties. We find an increase in Brazilian cropland extent from 26.0 Mha in 2000 to 46.1 Mha in 2014. The cropland frontier states of Maranhao, Tocantins, Piaui, Bahia (MATOPIBA), Mato Grosso, Mato Grosso do Sul, and Para all more than doubled in cropland extent. The states of Goias, Minas Gerais and Sao Paulo experienced >50% increases. The vast majority of expansion, 79%, occurred on repurposed pasture lands, and 20% from the conversion of natural vegetation. Area of converted Cerrado savannas was nearly 2.5 times that of Amazon forests, and accounted for over half of new cropland in MATOPIBA. Spatio-temporal dynamics of cropland expansion are reflected in market conditions, land use policies, and other factors. Continued extensification of cropland is a viable option across Brazil with attendant benefits for and challenges to development.

Mechanism of actuation in conducting polymers: Osmotic expansion

DEFF Research Database (Denmark)

Bay, Lasse; Jacobsen, Torben; West, Keld

2001-01-01

Conducting polymers expand or contract when their redox state is changed. This expansion/contraction effect can be separated in an intrinsic part because of changes of the polymer backbone on reduction/oxidation and a part depending on the surrounding electrolyte phase, because of osmotic expansion...... is compared with measurements on PPy(DBS) films. The experiments show that the expansion decreases as the electrolyte concentration is increased. This means that a considerable part of the total expansion is due to the osmotic effect. The osmotic effect should be taken into account when interpreting...

Microscopically based energy density functionals for nuclei using the density matrix expansion. II. Full optimization and validation

Science.gov (United States)

Navarro Pérez, R.; Schunck, N.; Dyhdalo, A.; Furnstahl, R. J.; Bogner, S. K.

2018-05-01

Background: Energy density functional methods provide a generic framework to compute properties of atomic nuclei starting from models of nuclear potentials and the rules of quantum mechanics. Until now, the overwhelming majority of functionals have been constructed either from empirical nuclear potentials such as the Skyrme or Gogny forces, or from systematic gradient-like expansions in the spirit of the density functional theory for atoms. Purpose: We seek to obtain a usable form of the nuclear energy density functional that is rooted in the modern theory of nuclear forces. We thus consider a functional obtained from the density matrix expansion of local nuclear potentials from chiral effective field theory. We propose a parametrization of this functional carefully calibrated and validated on selected ground-state properties that is suitable for large-scale calculations of nuclear properties. Methods: Our energy functional comprises two main components. The first component is a non-local functional of the density and corresponds to the direct part (Hartree term) of the expectation value of local chiral potentials on a Slater determinant. Contributions to the mean field and the energy of this term are computed by expanding the spatial, finite-range components of the chiral potential onto Gaussian functions. The second component is a local functional of the density and is obtained by applying the density matrix expansion to the exchange part (Fock term) of the expectation value of the local chiral potential. We apply the UNEDF2 optimization protocol to determine the coupling constants of this energy functional. Results: We obtain a set of microscopically constrained functionals for local chiral potentials from leading order up to next-to-next-to-leading order with and without three-body forces and contributions from Δ excitations. These functionals are validated on the calculation of nuclear and neutron matter, nuclear mass tables, single-particle shell structure

Reply to the comment on "Correlative amplitude-operational phase entanglement embodied by the EPR-pair eigenstate |eta) 42.50.Dv Nonclassical states of the electromagnetic field, including entangled photon states; quantum state engineering and measurements; 03.65.Ud Entanglement and quantum nonlocality (e.g. EPR paradox, Bell's inequalities, GHZ states, etc.)"

CERN Document Server

Fan, H

2003-01-01

We compare and contrast our amplitude-phase entanglement with that of Luis in his comment. Luis's entangled state is defined in a finite Fock space. His comment on the operational phase operator seems to be contradicting the original meaning of Mandel et al. (reply)

New results in light-front phenomenology

International Nuclear Information System (INIS)

Brodsky, S.J.

2005-01-01

The light-front quantization of gauge theories in light-cone gauge provides a frame-independent wavefunction representation of relativistic bound states, simple forms for current matrix elements, explicit unitarity, and a trivial vacuum. In this talk I review the theoretical methods and constraints which can be used to determine these central elements of QCD phenomenology. The freedom to choose the light-like quantization four-vector provides an explicitly covariant formulation of light-front quantization and can be used to determine the analytic structure of light-front wave functions and define a kinematical definition of angular momentum. The AdS/CFT correspondence of large N c supergravity theory in higher-dimensional anti-de Sitter space with supersymmetric QCD in four-dimensional space-time has interesting implications for hadron phenomenology in the conformal limit, including an all-orders demonstration of counting rules for exclusive processes. String/gauge duality also predicts the QCD power-law behavior of light-front Fock-state hadronic wavefunctions with arbitrary orbital angular momentum at high momentum transfer. The form of these near-conformal wavefunctions can be used as an initial ansatz for a variational treatment of the light-front QCD Hamiltonian. The light-front Fock-state wavefunctions encode the bound state properties of hadrons in terms of their quark and gluon degrees of freedom at the amplitude level. The nonperturbative Fock-state wavefunctions contain intrinsic gluons, and sea quarks at any scale Q with asymmetries such as s(x) ≠ s-bar(x), u-bar(x) ≠ d-bar(x). Intrinsic charm and bottom quarks appear at large x in the light-front wavefunctions since this minimizes the invariant mass and off-shellness of the higher Fock state. In the case of nuclei, the Fock state expansion contains 'hidden color' states which cannot be classified in terms of of nucleonic degrees of freedom. I also briefly review recent analyses which show that some

Medicaid in Ohio: The Politics of Expansion, Reauthorization, and Reform.

Science.gov (United States)

Skinner, Daniel

2015-12-01

When, in 2012, the US Supreme Court held that Medicaid expansion sanctioned by the Affordable Care Act (ACA) was essentially optional for states, it ushered in a newly contentious state politics. States led by Republican governors and legislatures opposed to the ACA had to decide whether to accept extensive federal funding to expand Medicaid for citizens in their states who were earning up to 138 percent of the federal poverty level. This Report from the States focuses on Ohio, whose Republican governor successfully navigated the rancorous politics of Medicaid to expand the state's program in 2014. Working at odds with his own party and gaining praise from traditional political opponents for his leadership on the issue, John Kasich circumvented the state legislature, turning to the Controlling Board to bring about initial expansion. In the wake of Kasich's landslide reelection in 2014, the politics of expansion and reauthorization have given way to a pervasive discourse of "reform." In this next phase Kasich has endorsed policy positions (e.g., cost sharing, a focus on "personal responsibility") that reunite him with his party's more traditional view of Medicaid while continuing to emphasize the importance of expansion. Copyright © 2016 by Duke University Press.

The expansion of sugar cane cultivation in the Sao Paulo state, Brazil; A expansao da cultura canavieira no estado de Sao Paulo

Energy Technology Data Exchange (ETDEWEB)

Coelho, Suani Teixeira [Centro Nacional de Referencia em Biomassa (CENBIO), Sao Paulo, SP (Brazil); Lora, Beatriz Acquaro; Monteiro, Maria Beatriz C.A.

2008-07-01

The present work aimed at analyze the sugar cane culture expansion in substitution to the other cultures in the Sao Paulo state from available georeferred and statistical data. The results had evidenced clear expansion of the sugar cane culture in the state, having totalized a growth of 26.04% in the period from 2003 to 2006, with expressive increase in the regions of President Prudente, Sao Jose do Rio Preto, Barretos and Marilia that had, each one, more than 40% of increase in the period. Concomitantly it had reduction of the maize areas in the studied region and pasture areas stability, followed of a small increase of the cattle heads number. (author)

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

International Nuclear Information System (INIS)

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

2010-01-01

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

Lessons from Early Medicaid Expansions Under Health Reform: Interviews with Medicaid Officials

Science.gov (United States)

Sommers, Benjamin D; Arntson, Emily; Kenney, Genevieve M; Epstein, Arnold M

2013-01-01

Background The Affordable Care Act (ACA) dramatically expands Medicaid in 2014 in participating states. Meanwhile, six states have already expanded Medicaid since 2010 to some or all of the low-income adults targeted under health reform. We undertook an in-depth exploration of these six “early-expander” states—California, Connecticut, the District of Columbia, Minnesota, New Jersey, and Washington—through interviews with high-ranking Medicaid officials. Methods We conducted semi-structured interviews with 11 high-ranking Medicaid officials in six states and analyzed the interviews using qualitative methods. Interviews explored enrollment outreach, stakeholder involvement, impact on beneficiaries, utilization and costs, implementation challenges, and potential lessons for 2014. Two investigators independently analyzed interview transcripts and iteratively refined the codebook until reaching consensus. Results We identified several themes. First, these expansions built upon pre-existing state-funded insurance programs for the poor. Second, predictions about costs and enrollment were challenging, indicating the uncertainty in projections for 2014. Other themes included greater than anticipated need for behavioral health services in the expansion population, administrative challenges of expansions, and persistent barriers to enrollment and access after expanding eligibility—though officials overall felt the expansions increased access for beneficiaries. Finally, political context—support or opposition from stakeholders and voters—plays a critical role in shaping the success of Medicaid expansions. Conclusions Early Medicaid expansions under the ACA offer important lessons to federal and state policymakers as the 2014 expansions approach. While the context of each state’s expansion is unique, key shared experiences were significant implementation challenges and opportunities for expanding access to needed services. PMID:24834369

Hilbert, Fock and Cantorian spaces in the quantum two-slit gedanken experiment

International Nuclear Information System (INIS)

El Naschie, M.S.

2006-01-01

On the one hand, a rigorous mathematical formulation of quantum mechanics requires the introduction of a Hilbert space and as we move to the second quantization, a Fock space. On the other hand, the Cantorian E-infinity approach to quantum physics was developed largely without any direct reference to the afore mentioned mathematical spaces. In the present work we utilize some novel reinterpretations of basic E (∞) Cantorian spacetime relations in terms of the Hilbert space of quantum mechanics. Proceeding in this way, we gain a better understanding of the physico-mathematical structure of quantum spacetime which is at the heart of the paradoxical and non-intuitive outcome of the famous quantum two-slit gedanken experiment

Energies and E1, M1, E2, and M2 transition rates for states of the 2s{sup 2}2p{sup 3}, 2s2p{sup 4}, and 2p{sup 5} configurations in nitrogen-like ions between F III and Kr XXX

Energy Technology Data Exchange (ETDEWEB)

Rynkun, P., E-mail: pavel.rynkun@gmail.com [Department of Physics and Information Technologies, Lithuanian University of Educational Science, Studentu 39, LT-08106 Vilnius (Lithuania); Jönsson, P. [Group for Materials Science and Applied Mathematics, Malmö University, 20506 Malmö (Sweden); Gaigalas, G. [Department of Physics and Information Technologies, Lithuanian University of Educational Science, Studentu 39, LT-08106 Vilnius (Lithuania); Vilnius University, Institute of Theoretical Physics and Astronomy, A. Goštauto 12, LT-01108 Vilnius (Lithuania); Froese Fischer, C. [National Institute of Standards and Technology, Gaithersburg, MD 20899-8420 (United States)

2014-03-15

Based on relativistic wavefunctions from multiconfiguration Dirac–Hartree–Fock and configuration interaction calculations, E1, M1, E2, and M2 transition rates, weighted oscillator strengths, and lifetimes are evaluated for the states of the (1s{sup 2})2s{sup 2}2p{sup 3},2s2p{sup 4}, and 2p{sup 5} configurations in all nitrogen-like ions between F III and Kr XXX. The wavefunction expansions include valence, core–valence, and core–core correlation effects through single–double multireference expansions to increasing sets of active orbitals. The computed energies agree very well with experimental values, with differences of only 300–600 cm{sup −1} for the majority of the levels and ions in the sequence. Computed transitions rates are in close agreement with available data from MCHF-BP calculations by Tachiev and Froese Fischer [G.I. Tachiev, C. Froese Fischer, A and A 385 (2002) 716].

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

q-deformed charged fermion coherent states and SU(3) charged, Hyper-charged fermion coherent states

International Nuclear Information System (INIS)

Hao Sanru; Li Guanghua; Long Junyan

1994-01-01

By virtue of the algebra of the q-deformed fermion oscillators, the q-deformed charged fermion coherent states and SU(3) charged, hyper-charged fermion coherent states are discussed. The explicit forms of the two kinds of coherent states mentioned above are obtained by making use of the completeness of base vectors in the q-fermion Fock space. By comparing the q-deformed results with the ordinary results, it is found that the q-deformed charged fermion coherent states and SU(3) charged, hyper-charged fermion coherent states are automatically reduced to the ordinary charged fermion coherent states and SU(3) charged hyper-charged fermion coherent states if the deformed parameter q→1

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

Configuration mixing calculations with basis states obtained from constrained variational methods

International Nuclear Information System (INIS)

Miller, H.G.; Schroeder, H.P.

1982-01-01

Configuration mixing calculations have been performed in 20 Ne using basis states which are energetically the lowest-lying solutions of the constrained Hartree-Fock equations with an angular momentum constraint of the form 2 > = J(J + 1), For J = 6, very good agreement with the lower-lying 6 + states in an exact eigenvalue spectrum has been obtained with relatively few PAV-K mixed CHF basis states. (orig.)

Validation of the activity expansion method with ultrahigh pressure shock equations of state

Science.gov (United States)

Rogers, Forrest J.; Young, David A.

1997-11-01

Laser shock experiments have recently been used to measure the equation of state (EOS) of matter in the ultrahigh pressure region between condensed matter and a weakly coupled plasma. Some ultrahigh pressure data from nuclear-generated shocks are also available. Matter at these conditions has proven very difficult to treat theoretically. The many-body activity expansion method (ACTEX) has been used for some time to calculate EOS and opacity data in this region, for use in modeling inertial confinement fusion and stellar interior plasmas. In the present work, we carry out a detailed comparison with the available experimental data in order to validate the method. The agreement is good, showing that ACTEX adequately describes strongly shocked matter.

Resonant-state expansion applied to three-dimensional open optical systems

Science.gov (United States)

Doost, M. Â. B.; Langbein, W.; Muljarov, E. Â. A.

2014-07-01

The resonant-state expansion (RSE), a rigorous perturbative method in electrodynamics, is developed for three-dimensional open optical systems. Results are presented using the analytically solvable homogeneous dielectric sphere as unperturbed system. Since any perturbation which breaks the spherical symmetry mixes transverse electric (TE) and transverse magnetic (TM) modes, the RSE is extended here to include TM modes and a zero-frequency pole of the Green's function. We demonstrate the validity of the RSE for TM modes by verifying its convergence towards the exact result for a homogeneous perturbation of the sphere. We then apply the RSE to calculate the modes for a selection of perturbations sequentially reducing the remaining symmetry, given by a change of the dielectric constant of half-sphere and quarter-sphere shape. Since no exact solutions are known for these perturbations, we verify the RSE results by comparing them with the results of state of the art finite element method (FEM) and finite difference in time domain (FDTD) solvers. We find that for the selected perturbations, the RSE provides a significantly higher accuracy than the FEM and FDTD for a given computational effort, demonstrating its potential to supersede presently used methods. We furthermore show that in contrast to presently used methods, the RSE is able to determine the perturbation of a selected group of modes by using a limited basis local to these modes, which can further reduce the computational effort by orders of magnitude.

Early Experience of Financial Performance and Solvency of Medicaid-Focused Insurers Under ACA Expansion.

Science.gov (United States)

McCue, Michael J

2017-12-01

To allow for greater coverage of the uninsured, the Affordable Care Act expanded Medicaid coverage in 2014. Accessing financial data of state health insurers from the National Association of Insurance Commissioners, this data trend study compares the financial performance and solvency of Medicaid-focused health insurers prior to and after the first year expansion of Medicaid coverage. After the first year of Medicaid expansion, there was a significant increase in operating profit margin ratio for Medicaid-focused health insurers within expansion states. Lower medical loss ratio as well as no change in administrative costs contributed to this profitable position. The risk-based capital ratio for solvency increased significantly for health insurers in nonexpansion states while there was no change in this ratio for health insurers in expansion states. Conversely, the other important solvency ratio of cash flow margin increased significantly for health insurers in expansion states but not for insurers in nonexpansion states.

Dispersal of Lutzomyia longipalpis and expansion of canine and human visceral leishmaniasis in São Paulo State, Brazil.

Science.gov (United States)

Oliveira, Agda Maria; Vieira, Carolina Portugal; Dibo, Margareth Regina; Guirado, Marluci Monteiro; Rodas, Lilian Aparecida Colebrusco; Chiaravalloti-Neto, Francisco

2016-12-01

Visceral leishmaniasis (VL), a neglected disease, is a serious public health problem that affects millions of people worldwide. The objectives of the study were to evaluate the sensitivity of Lutzomyia longipalpis and canine VL (CVL) autochthony early detection and describe the spatial and temporal dispersal of vector and expansion of VL in a Brazilian state. We obtained data on the leishmaniasis vector and VL cases in São Paulo State (SP), Brazil, from the Division of Endemic Disease Control and from the Epidemiological Surveillance Center of the São Paulo State Department of Health. Data were analyzed for 645 municipalities and 63 microregions and presented as thematic and flow maps. Following the verified presence of L. longipalpis in Araçatuba in 1997, the first autochthonous cases of canine VL (CVL) (1998) and of human VL (HVL) (1999) in São Paulo were reported, both in Araçatuba. From 1997 to 2014, the urban presence of the leishmaniasis vector was verified in 167 (25.9%) municipalities with cases of CVL reported in 108 (16.7%) and cases of HVL in 84 (13%). The sensitivities for vector presence early detection in relation to the identification of CVL and HVL autochthony were, respectively, equal to 76.4 and 92.5%. The sensitivity for CVL autochthony early detection in relation to the HVL autochthony identification was 75.8%. Vector dispersal and expansion of CVL and HVL were from the northwest to the southeast of the state, primarily flanking the Marechal Rondon highway at a constant rate of progression of 10, seven, and six new municipalities affected per year, respectively. We concluded that the sensitivity for vector presence and CVL autochthony presented reasonable accuracy and most of the time the vector presence and, specially, the CVL and HVL autochthony were identified in the main cities of the microregions of SP. Vector dispersal and expansion of VL started in 1997 near the state border of SP with the state of Mato Grosso do Sul. It has advanced

The critical thermal expansion of gadolinium

International Nuclear Information System (INIS)

Robinson, K.; Lanchester, P.C.

1978-01-01

Measurements have been made of the critical thermal expansion of single crystals of gadolinium, prepared by solid state electrotransport processing. Although the expansion data can be fitted to a simple power law with exponents lambda + =-0.25, lambda - =-0.33, these values are not predicted by theory and a discontinuity remains at Tsub(c)=293.620 K. It is suggested that the results relate to a region of crossover to uniaxial dipolar behaviour. (Auth.)

Potential harmonic expansion for atomic wave functions

International Nuclear Information System (INIS)

Fabre de la Ripelle, M.; Larsen, S.Y.

1991-01-01

One way to reduce the large degeneracy of the Hyperspherical Harmonic basis for solving few- and many-body bound state problems is to introduce an optimal basis truncation called the Potential Harmonic (PH) basis. Various PH truncation schemes are introduced, and their accuracies are evaluated in predicting the energies of the Helium and H - ground states , and the excited 2 1 S level of the Helium atom. It was found that the part of the PH basis that accounts for one-body correlations gives a better ground state energy for He than the Hartree-Fock approximation. When an orthogonal complement is introduced to the basis to account for e-e correlations, the error in the binding energy is found to be .00025 au and .00015 au for ground and excited helium, resp., and .00035 au for H - . Furthermore, the PH truncation is about 99.9% accurate in accounting for contributions coming from large values of the global angular momentum. This PH scheme is also much more accurate than previous versions based on the Faddeev equations. The present results indicate that the PH truncation can render the Hyperspherical Harmonic method useful for systems with N>3. (R.P.) 14 refs., 4 tabs

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.)

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)

Light-cone quantization of quantum chromodynamics

International Nuclear Information System (INIS)

Brodsky, S.J.; Pauli, H.C.

1991-06-01

We discuss the light-cone quantization of gauge theories from two perspectives: as a calculational tool for representing hadrons as QCD bound-states of relativistic quarks and gluons, and also as a novel method for simulating quantum field theory on a computer. The light-cone Fock state expansion of wavefunctions at fixed light cone time provides a precise definition of the parton model and a general calculus for hadronic matrix elements. We present several new applications of light-cone Fock methods, including calculations of exclusive weak decays of heavy hadrons, and intrinsic heavy-quark contributions to structure functions. A general nonperturbative method for numerically solving quantum field theories, ''discretized light-cone quantization,'' is outlined and applied to several gauge theories, including QCD in one space and one time dimension, and quantum electrodynamics in physical space-time at large coupling strength. The DLCQ method is invariant under the large class of light-cone Lorentz transformations, and it can be formulated such at ultraviolet regularization is independent of the momentum space discretization. Both the bound-state spectrum and the corresponding relativistic light-cone wavefunctions can be obtained by matrix diagonalization and related techniques. We also discuss the construction of the light-cone Fock basis, the structure of the light-cone vacuum, and outline the renormalization techniques required for solving gauge theories within the light-cone Hamiltonian formalism

Light-cone quantization of quantum chromodynamics

Energy Technology Data Exchange (ETDEWEB)

Brodsky, S.J. (Stanford Linear Accelerator Center, Menlo Park, CA (USA)); Pauli, H.C. (Max-Planck-Institut fuer Kernphysik, Heidelberg (Germany, F.R.))

1991-06-01

We discuss the light-cone quantization of gauge theories from two perspectives: as a calculational tool for representing hadrons as QCD bound-states of relativistic quarks and gluons, and also as a novel method for simulating quantum field theory on a computer. The light-cone Fock state expansion of wavefunctions at fixed light cone time provides a precise definition of the parton model and a general calculus for hadronic matrix elements. We present several new applications of light-cone Fock methods, including calculations of exclusive weak decays of heavy hadrons, and intrinsic heavy-quark contributions to structure functions. A general nonperturbative method for numerically solving quantum field theories, discretized light-cone quantization,'' is outlined and applied to several gauge theories, including QCD in one space and one time dimension, and quantum electrodynamics in physical space-time at large coupling strength. The DLCQ method is invariant under the large class of light-cone Lorentz transformations, and it can be formulated such at ultraviolet regularization is independent of the momentum space discretization. Both the bound-state spectrum and the corresponding relativistic light-cone wavefunctions can be obtained by matrix diagonalization and related techniques. We also discuss the construction of the light-cone Fock basis, the structure of the light-cone vacuum, and outline the renormalization techniques required for solving gauge theories within the light-cone Hamiltonian formalism.

Excited states of open strings from N=4 SYM

International Nuclear Information System (INIS)

Dzienkowski, Eric

2015-01-01

We continue the analysis of building open strings stretched between giant gravitons from N=4 SYM by going to second order in perturbation theory using the three-loop dilatation generator from the field theory. In the process we build a Fock-like space of states using Cuntz oscillators which can be used to access the excited open string states. We find a remarkable cancellation among the excited states that shows the ground state energy is consistent with a fully relativistic dispersion relation.

A cluster expansion for bound three-alpha particles as a three-body problem

International Nuclear Information System (INIS)

Osman, A.

1981-08-01

A three-body model is proposed to study the nuclear bound states. The nucleus is described as a bound state of three clusters. A cluster expansion is introduced for the three cluster bound state problem. The present integral equations are treated by simple approximate solutions, which lead to effective potentials by using the present cluster expansion. The 12 C nucleus is described as a three-alpha particle bound state. The binding energy of 12 C is calculated numerically using the present cluster expansion as bound three-alpha clusters. The present three-body cluster expansion calculations are very near to the exact three-body calculations using separable potentials. The present theoretical calculations are in good agreement with the experimental measurements. (author)

Contraction or expansion of the Moon's crust during magma ocean freezing?

Science.gov (United States)

Elkins-Tanton, Linda T; Bercovici, David

2014-09-13

The lack of contraction features on the Moon has been used to argue that the Moon underwent limited secular cooling, and thus had a relatively cool initial state. A cool early state in turn limits the depth of the lunar magma ocean. Recent GRAIL gravity measurements, however, suggest that dikes were emplaced in the lower crust, requiring global lunar expansion. Starting from the magma ocean state, we show that solidification of the lunar magma ocean would most likely result in expansion of the young lunar crust, and that viscous relaxation of the crust would prevent early tectonic features of contraction or expansion from being recorded permanently. The most likely process for creating the expansion recorded by the dikes is melting during cumulate overturn of the newly solidified lunar mantle. © 2014 The Author(s) Published by the Royal Society. All rights reserved.

Expansion joints for LMFBR

International Nuclear Information System (INIS)

Dzenus, M.; Hundhausen, W.; Jansing, W.

1980-01-01

This discourse recounts efforts put into the SNR-2 project; specifically the development of compensation devices. The various prototypes of these compensation devices are described and the state of the development reviewed. Large Na (sodium)-heat transfer systems require a lot of valuable space if the component lay-out does not include compensation devices. So, in order to condense the spatial requirement as much as possible, expansion joints must be integrated into the pipe system. There are two basic types to suit the purpose: axial expansion joints and angular expansion joints. The expansion joints were developed on the basis of specific design criteria whereby differentiation is made between expansion joints of small and large nominal diameter. Expansion joints for installation in the sodium-filled primary piping are equipped with safety bellows in addition to the actual working bellows. Expansion joints must be designed and mounted in a manner to completely withstand seismic forces. The design must exclude any damage to the bellows during intermittent operations, that is, when sodium is drained the bellows' folds must be completely empty; otherwise residual solidified sodium could destroy the bellows when restarting. The expansion joints must be engineered on the basis of the following design data for the secondary system of the SNR project: working pressure: 16 bar; failure mode pressure: 5 events; failure mode: 5 sec., 28.5 bar, 520 deg. C; working temperature: 520 deg. C; temperature transients: 30 deg. C/sec.; service life: 200,000 h; number of load cycles: 10 4 ; material: 1.4948 or 1.4919; layer thickness of folds: 0.5 mm; angular deflection (DN 800): +3 deg. C or; axial expansion absorption (DN 600): ±80 mm; calculation: ASME class. The bellows' development work is not handled within this scope. The bellows are supplied by leading manufacturers, and warrant highest quality. Multiple bellows were selected on the basis of maximum elasticity - a property

Urban Land Expansion and Spatial Dynamics in Globalizing Shanghai

Directory of Open Access Journals (Sweden)

Han Li

2014-12-01

Full Text Available Urban land expansion in China has attracted considerable scholarly attention. However, more work is needed to apply spatial modeling to understanding the mechanisms of urban growth from both institutional and physical perspectives. This paper analyzes urban expansion in Shanghai and its development zones (DZs. We find that, as nodes of global-local interface, the DZs are the most significant components of urban growth in Shanghai, and major spatial patterns of urban expansion in Shanghai are infilling and edge expansion. We apply logistic regression, geographically weighted logistic regression (GWLR and spatial regime regression to investigate the determinants of urban land expansion including physical conditions, state policy and land development. Regressions reveal that, though the market has been an important driving force in urban growth, the state has played a predominant role through the implementation of urban planning and the establishment of DZs to fully capitalize on globalization. We also find that differences in urban growth dynamics exist between the areas inside and outside of the DZs. Finally, this paper discusses policies to promote sustainable development in Shanghai.

Reply to the comment on 'Correlative amplitude-operational phase entanglement embodied by the EPR-pair eigenstate ({eta})'[42.50.Dv Nonclassical states of the electromagnetic field, including entangled photon states; quantum state engineering and measurements; 03.65.Ud Entanglement and quantum nonlocality (e.g. EPR paradox, Bell's inequalities, GHZ states, etc.);

Energy Technology Data Exchange (ETDEWEB)

Fan, Hongyi [CCAST (World Laboratory), PO Box 8730, Beijing 100080, People' s Republic of (China); Hu, Haipeng [Department of Material Science and Engineering, University of Science and Technology of China, Hefei, Anhui 230026, People' s Republic of China (China)

2003-01-10

We compare and contrast our amplitude-phase entanglement with that of Luis in his comment. Luis's entangled state is defined in a finite Fock space. His comment on the operational phase operator seems to be contradicting the original meaning of Mandel et al. (reply)

Bosonization of fermion operators as linked-cluster expansions

International Nuclear Information System (INIS)

Kishimoto, T.; Tamura, T.

1983-01-01

In order for a boson-expansion theory to be useful for practical purposes, it must satisfy at least two requirements: It must be in the form of a linked-cluster expansion, and the pure (ideal) boson states must be usable as basis states. Previously, we constructed such a boson theory and used it successfully for many realistic calculations. This construction, however, lacked mathematical rigor. In the present paper, we develop an entirely new approach, which results in the same boson expansions obtained earlier, but now in a mathematically rigorous fashion. The achievement of the new formalism goes beyond this. Its framework is much more general and flexible than was that of the earlier formalism, and it allows us to extend the calculations beyond what had been done in the past

Electron impact excitation of xenon from the metastable state to the excited states

Energy Technology Data Exchange (ETDEWEB)

Jiang Jun; Dong Chenzhong; Xie Luyou; Zhou Xiaoxin [College of Physics and Electronic Engineering, Northwest Normal University, Lanzhou 730070 (China); Wang Jianguo [Institute of Applied Physics and Computational Mathematic, Beijing 100088 (China)], E-mail: dongcz@nwnu.edu.cn

2008-12-28

The electron impact excitation cross sections from the lowest metastable state 5p{sup 5}6sJ = 2 to the six lowest excited states of the 5p{sup 5}6p configuration of xenon are calculated systematically by using the fully relativistic distorted wave method. In order to discuss the effects of target state descriptions on the electron impact excitation cross sections, two correlation models are used to describe the target states based on the multiconfiguration Dirac-Fock (MCDF) method. It is found that the correlation effects play a very important role in low energy impact. For high energy impact, however, the cross sections are not sensitive to the description of the target states, but many more partial waves must be included.

Possibility of producing the event-ready two-photon polarization entangled state with normal photon detectors

International Nuclear Information System (INIS)

Wang Xiangbin

2003-01-01

We propose a scheme to produce the maximally two-photon polarization entangled state with single-photon sources and the passive linear optics devices. In particular, our scheme only requires the normal photon detectors which distinguish the vacuum and non-vacuum Fock number states. A sophisticated photon detector distinguishing between one-photon state and two-photon state is unnecessary in the scheme

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

Energy Technology Data Exchange (ETDEWEB)

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

2015-01-14

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

Validation of the activity expansion method with ultrahigh pressure shock equations of state

International Nuclear Information System (INIS)

Rogers, F.J.; Young, D.A.

1997-01-01

Laser shock experiments have recently been used to measure the equation of state (EOS) of matter in the ultrahigh pressure region between condensed matter and a weakly coupled plasma. Some ultrahigh pressure data from nuclear-generated shocks are also available. Matter at these conditions has proven very difficult to treat theoretically. The many-body activity expansion method (ACTEX) has been used for some time to calculate EOS and opacity data in this region, for use in modeling inertial confinement fusion and stellar interior plasmas. In the present work, we carry out a detailed comparison with the available experimental data in order to validate the method. The agreement is good, showing that ACTEX adequately describes strongly shocked matter. copyright 1997 The American Physical Society

Validation of the activity expansion method with ultrahigh pressure shock equations of state

Energy Technology Data Exchange (ETDEWEB)

Rogers, F.J.; Young, D.A. [Physics Department, Lawrence Livermore National Laboratory, P.O. Box 808, Livermore, California 94550 (United States)

1997-11-01

Laser shock experiments have recently been used to measure the equation of state (EOS) of matter in the ultrahigh pressure region between condensed matter and a weakly coupled plasma. Some ultrahigh pressure data from nuclear-generated shocks are also available. Matter at these conditions has proven very difficult to treat theoretically. The many-body activity expansion method (ACTEX) has been used for some time to calculate EOS and opacity data in this region, for use in modeling inertial confinement fusion and stellar interior plasmas. In the present work, we carry out a detailed comparison with the available experimental data in order to validate the method. The agreement is good, showing that ACTEX adequately describes strongly shocked matter. {copyright} {ital 1997} {ital The American Physical Society}

Business Associations, Conservative Networks, and the Ongoing Republican War over Medicaid Expansion.

Science.gov (United States)

Hertel-Fernandez, Alexander; Skocpol, Theda; Lynch, Daniel

2016-04-01

A major component of the Affordable Care Act involves the expansion of state Medicaid programs to cover the uninsured poor. In the wake of the 2012 Supreme Court decision upholding and modifying reform legislation, states can decide whether to expand Medicaid-and twenty states are still not proceeding as of August 2015. What explains state choices about participation in expansion, including governors' decisions to endorse expansion or not as well as final state decisions? We tackle this puzzle, focusing closely on outcomes and battles in predominantly Republican-led states. Like earlier scholars, we find that partisan differences between Democrats and Republicans are central, but we go beyond earlier analyses to measure added effects from two dueling factions within the Republican coalition: statewide business associations and cross-state networks of ideologically conservative organizations. Using both statistical modeling and case studies, we show that GOP-leaning or GOP-dominated states have been most likely to embrace the expansion when organized business support outweighs pressures from conservative networks. Our findings help make sense of ongoing state-level debates over a core part of health reform and shed new light on mounting policy tensions within the Republican Party. Copyright © 2016 by Duke University Press.

Highly accurate bound state calculations of the two-center molecular ions by using the universal variational expansion for three-body systems

Science.gov (United States)

Frolov, Alexei M.

2018-03-01

The universal variational expansion for the non-relativistic three-body systems is explicitly constructed. This universal expansion can be used to perform highly accurate numerical computations of the bound state spectra in various three-body systems, including Coulomb three-body systems with arbitrary particle masses and electric charges. Our main interest is related to the adiabatic three-body systems which contain one bound electron and two heavy nuclei of hydrogen isotopes: the protium p, deuterium d and tritium t. We also consider the analogous (model) hydrogen ion ∞H2+ with the two infinitely heavy nuclei.

N-loop expansion of the Reggeon calculus

International Nuclear Information System (INIS)

Dash, J.W.; Harrington, S.J.

1975-08-01

The technique known in solid state physics as the n-loop expansion is applied to calculate the critical indices of the phi 3 Gribov Reggeon calculus directly in two transverse dimensions. Infrared pathologies of the massless theory require the calculation to be done in the infinite momentum limit of the massive theory. For n = 1 the results are close to those of the epsilon-expansion in O(epsilon). For n = 2 the β function has no zero, analogously to the case in solid state physics. Use of a Pade approximant for β → sigma/sub tot/ approximately equals(ln s) 0 . 27 at infinity, close to the O(epsilon 2 ) result

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

Science.gov (United States)

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

2017-11-07

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

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

Science.gov (United States)

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

2017-11-01

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

Trihydroborates and dihydroboranes bearing a pentacoordinated phosphorus atom: double ring expansion to balance the coordination states

Energy Technology Data Exchange (ETDEWEB)

Kano, Naokazu; O' Brien, Nathan J. [Department of Chemistry, Graduate School of Science, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo, 113-0033 (Japan); Uematsu, Ryohei; Ramozzi, Romain; Morokuma, Keiji [Fukui Institute for Fundamental Chemistry, Kyoto University, Takano-Nishihiraki-cho 34-4, Sakyou-ku, Kyoto, 606-8103 (Japan)

2017-05-15

The first trihydroborate bearing a pentacoordinated phosphorus atom was synthesized as a new P-B bonded compound. Hydride abstraction of the trihydroborate gave an intermediary dihydroborane, which showed hydroboration reactivity and was trapped with pyridine whilst maintaining the P-B bond. The dihydroborane underwent a rearrangement, which involved a double ring expansion to compensate for the unbalanced coordination states of the phosphorus and boron atoms, to give a new fused bicyclic phosphine-boronate. (copyright 2017 Wiley-VCH Verlag GmbH and Co. KGaA, Weinheim)

Trihydroborates and dihydroboranes bearing a pentacoordinated phosphorus atom: double ring expansion to balance the coordination states

International Nuclear Information System (INIS)

Kano, Naokazu; O'Brien, Nathan J.; Uematsu, Ryohei; Ramozzi, Romain; Morokuma, Keiji

2017-01-01

The first trihydroborate bearing a pentacoordinated phosphorus atom was synthesized as a new P-B bonded compound. Hydride abstraction of the trihydroborate gave an intermediary dihydroborane, which showed hydroboration reactivity and was trapped with pyridine whilst maintaining the P-B bond. The dihydroborane underwent a rearrangement, which involved a double ring expansion to compensate for the unbalanced coordination states of the phosphorus and boron atoms, to give a new fused bicyclic phosphine-boronate. (copyright 2017 Wiley-VCH Verlag GmbH and Co. KGaA, Weinheim)

Deformed nuclear state as a quasiparticle-pair

International Nuclear Information System (INIS)

Dobaczewski, J.; Skalski, J.

1988-01-01

The deformed nuclear states, obtained in terms of the Hartree-Fock plus BCS method with the Skyrme SIII interaction, are approximated by condensates of the low-angular-momentum quasiparticle and particle pairs. The optimal pairs are determined by the variation after truncation method. The influence of the truncation on the deformation energy and the importance of the core-polarization effects are investigated

Coherent states, 6j symbols and properties of the next to leading order asymptotic expansions

Energy Technology Data Exchange (ETDEWEB)

Kamiński, Wojciech, E-mail: wkaminsk@fuw.edu.pl [Wydział Fizyki, Uniwersytet Warszawski, Hoża 69, 00-681, Warsaw (Poland); Perimeter Institute for Theoretical Physics, 31 Caroline Street North, Waterloo, Ontario N2L 2Y5 (Canada); Max Planck Institute for Gravitational Physics, Am Mühlenberg 1, D-14476 Potsdam (Germany); Steinhaus, Sebastian, E-mail: steinhaus.sebastian@gmail.com [Perimeter Institute for Theoretical Physics, 31 Caroline Street North, Waterloo, Ontario N2L 2Y5 (Canada); Max Planck Institute for Gravitational Physics, Am Mühlenberg 1, D-14476 Potsdam (Germany)

2013-12-15

We present the first complete derivation of the well-known asymptotic expansion of the SU(2) 6j symbol using a coherent state approach, in particular we succeed in computing the determinant of the Hessian matrix. To do so, we smear the coherent states and perform a partial stationary point analysis with respect to the smearing parameters. This allows us to transform the variables from group elements to dihedral angles of a tetrahedron resulting in an effective action, which coincides with the action of first order Regge calculus associated to a tetrahedron. To perform the remaining stationary point analysis, we compute its Hessian matrix and obtain the correct measure factor. Furthermore, we expand the discussion of the asymptotic formula to next to leading order terms, prove some of their properties and derive a recursion relation for the full 6j symbol.

Coherent states, 6j symbols and properties of the next to leading order asymptotic expansions

International Nuclear Information System (INIS)

Kamiński, Wojciech; Steinhaus, Sebastian

2013-01-01

We present the first complete derivation of the well-known asymptotic expansion of the SU(2) 6j symbol using a coherent state approach, in particular we succeed in computing the determinant of the Hessian matrix. To do so, we smear the coherent states and perform a partial stationary point analysis with respect to the smearing parameters. This allows us to transform the variables from group elements to dihedral angles of a tetrahedron resulting in an effective action, which coincides with the action of first order Regge calculus associated to a tetrahedron. To perform the remaining stationary point analysis, we compute its Hessian matrix and obtain the correct measure factor. Furthermore, we expand the discussion of the asymptotic formula to next to leading order terms, prove some of their properties and derive a recursion relation for the full 6j symbol

Coherent states, 6j symbols and properties of the next to leading order asymptotic expansions

Science.gov (United States)

Kamiński, Wojciech; Steinhaus, Sebastian

2013-12-01

We present the first complete derivation of the well-known asymptotic expansion of the SU(2) 6j symbol using a coherent state approach, in particular we succeed in computing the determinant of the Hessian matrix. To do so, we smear the coherent states and perform a partial stationary point analysis with respect to the smearing parameters. This allows us to transform the variables from group elements to dihedral angles of a tetrahedron resulting in an effective action, which coincides with the action of first order Regge calculus associated to a tetrahedron. To perform the remaining stationary point analysis, we compute its Hessian matrix and obtain the correct measure factor. Furthermore, we expand the discussion of the asymptotic formula to next to leading order terms, prove some of their properties and derive a recursion relation for the full 6j symbol.

Negative thermal expansion near two structural quantum phase transitions

Energy Technology Data Exchange (ETDEWEB)

Occhialini, Connor A.; Handunkanda, Sahan U.; Said, Ayman; Trivedi, Sudhir; Guzmán-Verri, G. G.; Hancock, Jason N.

2017-12-01

Recent experimental work has revealed that the unusually strong, isotropic structural negative thermal expansion in cubic perovskite ionic insulator ScF3 occurs in excited states above a ground state tuned very near a structural quantum phase transition, posing a question of fundamental interest as to whether this special circumstance is related to the anomalous behavior. To test this hypothesis, we report an elastic and inelastic x-ray scattering study of a second system Hg2I2 also tuned near a structural quantum phase transition while retaining stoichiometric composition and high crystallinity. We find similar behavior and significant negative thermal expansion below 100 K for dimensions along the body-centered-tetragonal c axis, bolstering the connection between negative thermal expansion and zero-temperature structural transitions.We identify the common traits between these systems and propose a set of materials design principles that can guide discovery of newmaterials exhibiting negative thermal expansion

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

Optimized t-expansion method for the Rabi Hamiltonian

International Nuclear Information System (INIS)

Travenec, Igor; Samaj, Ladislav

2011-01-01

A polemic arose recently about the applicability of the t-expansion method to the calculation of the ground state energy E 0 of the Rabi model. For specific choices of the trial function and very large number of involved connected moments, the t-expansion results are rather poor and exhibit considerable oscillations. In this Letter, we formulate the t-expansion method for trial functions containing two free parameters which capture two exactly solvable limits of the Rabi Hamiltonian. At each order of the t-series, E 0 is assumed to be stationary with respect to the free parameters. A high accuracy of E 0 estimates is achieved for small numbers (5 or 6) of involved connected moments, the relative error being smaller than 10 -4 (0.01%) within the whole parameter space of the Rabi Hamiltonian. A special symmetrization of the trial function enables us to calculate also the first excited energy E 1 , with the relative error smaller than 10 -2 (1%). -- Highlights: → We study the ground state energy of the Rabi Hamiltonian. → We use the t-expansion method with an optimized trial function. → High accuracy of estimates is achieved, the relative error being smaller than 0.01%. → The calculation of the first excited state energy is made. The method has a general applicability.

The hard ellipsoid-of-revolution fluid II. The y-expansion equation of state

NARCIS (Netherlands)

Mulder, B.M.; Frenkel, D.

1985-01-01

The γ-expansion as introduced by Barboy and Gelbart is applied to a system of hard ellipsoids-of-revolution. The expansion is truncated after the third order term yielding an approximate theory requiring the second- and third-virial coefficients as inputs. As the third virial coefficient is not

Lower bounds for the ground states of He-isoelectronic series

International Nuclear Information System (INIS)

Fraga, Serafin

1981-01-01

A formulation, based on the concept of null local kinetic energy regions, has been developed for the determination of lower bounds for the ground state of a two-electron atom. Numerical results, obtained from Hartree-Fock functions, are presented for the elements He through Kr of the two-electron series

Regulation of gas infrastructure expansion

International Nuclear Information System (INIS)

De Joode, J.

2012-01-01

The topic of this dissertation is the regulation of gas infrastructure expansion in the European Union (EU). While the gas market has been liberalised, the gas infrastructure has largely remained in the regulated domain. However, not necessarily all gas infrastructure facilities - such as gas storage facilities, LNG import terminals and certain gas transmission pipelines - need to be regulated, as there may be scope for competition. In practice, the choice of regulation of gas infrastructure expansion varies among different types of gas infrastructure facilities and across EU Member States. Based on a review of economic literature and on a series of in-depth case studies, this study explains these differences in choices of regulation from differences in policy objectives, differences in local circumstances and differences in the intrinsic characteristics of the infrastructure projects. An important conclusion is that there is potential for a larger role for competition in gas infrastructure expansion.

Saddlepoint expansions for sums of Markov dependent variables on a continuous state space

DEFF Research Database (Denmark)

Jensen, J.L.

1991-01-01

Based on the conjugate kernel studied in Iscoe et al. (1985) we derive saddlepoint expansions for either the density or distribution function of a sum f(X1)+...+f(Xn), where the Xi's constitute a Markov chain. The chain is assumed to satisfy a strong recurrence condition which makes the results...... here very similar to the classical results for i.i.d. variables. In particular we establish also conditions under which the expansions hold uniformly over the range of the saddlepoint. Expansions are also derived for sums of the form f(X1, X0)+f(X2, X1)+...+f(Xn, Xn-1) although the uniformity result...

Localized bound states of fermions interacting via massive vector bosons

International Nuclear Information System (INIS)

Ionescu, D.C.; Reinhardt, J.; Mueller, B.; Greiner, W.; Soff, G.

1988-11-01

A model for composite consisting of fermions with internal degrees of freedom interacting via intermediate vector bosons (IVB) is constructed. We find highly localized, low-mass bound states in the Hartree-Fock approximation. We investigate the dependence of these states as function of the coupling constant and vector boson mass. In the limit of infinite vector boson mass the interaction is described by Fermi-type contact forces. (orig.)

Improvement of Expansive Soils Using Chemical Stabilizers

Science.gov (United States)

Ikizler, S. B.; Senol, A.; Khosrowshahi, S. K.; Hatipoğlu, M.

2014-12-01

The aim of this study is to investigate the effect of two chemical stabilizers on the swelling potential of expansive soil. A high plasticity sodium bentonite was used as the expansive soil. The additive materials including fly ash (FA) and lime (L) were evaluated as potential stabilizers to decrease the swelling pressure of bentonite. Depending on the type of additive materials, they were blended with bentonite in different percentages to assess the optimum state and approch the maximum swell pressure reduction. According to the results of swell pressure test, both fly ash and lime reduce the swelling potential of bentonite but the maximum improvement occurs using bentonite-lime mixture while the swelling pressure reduction approaches to 49%. The results reveal a significant reduction of swelling potential of expansive soil using chemical stabilizers. Keywords: Expansive soil; swell pressure; chemical stabilization; fly ash; lime

Medicaid Expansion And Grant Funding Increases Helped Improve Community Health Center Capacity.

Science.gov (United States)

Han, Xinxin; Luo, Qian; Ku, Leighton

2017-01-01

Through the expansion of Medicaid eligibility and increases in core federal grant funding, the Affordable Care Act (ACA) sought to increase the capacity of community health centers to provide primary care to low-income populations. We examined the effects of the ACA Medicaid expansion and changes in federal grant levels on the centers' numbers of patients, percentages of patients by type of insurance, and numbers of visits from 2012 to 2015. In the period after expansion (2014-15), health centers in expansion states had a 5 percent higher total patient volume, larger shares of Medicaid patients, smaller shares of uninsured patients, and increases in overall visits and mental health visits, compared to centers in nonexpansion states. Increases in federal grant funding levels were associated with increases in numbers of patients and of overall, medical, and preventive service visits. If federal grant levels are not sustained after 2017, there could be marked reductions in health center capacity in both expansion and nonexpansion states. Project HOPE—The People-to-People Health Foundation, Inc.

Communication: Relativistic Fock-space coupled cluster study of small building blocks of larger uranium complexes

International Nuclear Information System (INIS)

Tecmer, Paweł; Visscher, Lucas; Severo Pereira Gomes, André; Knecht, Stefan

2014-01-01

We present a study of the electronic structure of the [UO 2 ] + , [UO 2 ] 2 + , [UO 2 ] 3 + , NUO, [NUO] + , [NUO] 2 + , [NUN] − , NUN, and [NUN] + molecules with the intermediate Hamiltonian Fock-space coupled cluster method. The accuracy of mean-field approaches based on the eXact-2-Component Hamiltonian to incorporate spin–orbit coupling and Gaunt interactions are compared to results obtained with the Dirac–Coulomb Hamiltonian. Furthermore, we assess the reliability of calculations employing approximate density functionals in describing electronic spectra and quantities useful in rationalizing Uranium (VI) species reactivity (hardness, electronegativity, and electrophilicity)

Communication: Relativistic Fock-space coupled cluster study of small building blocks of larger uranium complexes

Science.gov (United States)

Tecmer, Paweł; Severo Pereira Gomes, André; Knecht, Stefan; Visscher, Lucas

2014-07-01

We present a study of the electronic structure of the [UO2]+, [UO2]2 +, [UO2]3 +, NUO, [NUO]+, [NUO]2 +, [NUN]-, NUN, and [NUN]+ molecules with the intermediate Hamiltonian Fock-space coupled cluster method. The accuracy of mean-field approaches based on the eXact-2-Component Hamiltonian to incorporate spin-orbit coupling and Gaunt interactions are compared to results obtained with the Dirac-Coulomb Hamiltonian. Furthermore, we assess the reliability of calculations employing approximate density functionals in describing electronic spectra and quantities useful in rationalizing Uranium (VI) species reactivity (hardness, electronegativity, and electrophilicity).

Investigation of the structure change of atomic shells due to uranium ionization by the Dirac-Fock-Slater method

International Nuclear Information System (INIS)

Shchornak, G.

1979-01-01

The influence of outer vacancies in the atomic shells of uranium on the atomic shell structure is claculated by the Dirac-Fock-Slater method. It is found out that the energy of the X-ray transitions increases due to the detachment of the electrons with the lowest binding energies. The electron detachment from the subshells of the 4f level gives rise to negative energy shifts of the X-ray transitions.(author)

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.

Thermal expansion accompanying the glass-liquid transition and crystallization

Directory of Open Access Journals (Sweden)

M. Q. Jiang

2015-12-01

Full Text Available We report the linear thermal expansion behaviors of a Zr-based (Vitreloy 1 bulk metallic glass in its as-cast, annealed and crystallized states. Accompanying the glass-liquid transition, the as-cast Vitreloy 1 shows a continuous decrease in the thermal expansivity, whereas the annealed glass shows a sudden increase. The crystallized Vitreloy 1 exhibits an almost unchanged thermal expansivity prior to its melting. Furthermore, it is demonstrated that the nucleation of crystalline phases can induce a significant thermal shrinkage of the supercooled liquid, but with the growth of these nuclei, the thermal expansion again dominates. These results are explained in the framework of the potential energy landscape, advocating that the configurational and vibrational contributions to the thermal expansion of the glass depend on both, structure and temperature.

Assessment of the accuracy of coupled cluster perturbation theory for open-shell systems. II. Quadruples expansions.

Science.gov (United States)

Eriksen, Janus J; Matthews, Devin A; Jørgensen, Poul; Gauss, Jürgen

2016-05-21

We extend our assessment of the potential of perturbative coupled cluster (CC) expansions for a test set of open-shell atoms and organic radicals to the description of quadruple excitations. Namely, the second- through sixth-order models of the recently proposed CCSDT(Q-n) quadruples series [J. J. Eriksen et al., J. Chem. Phys. 140, 064108 (2014)] are compared to the prominent CCSDT(Q) and ΛCCSDT(Q) models. From a comparison of the models in terms of their recovery of total CC singles, doubles, triples, and quadruples (CCSDTQ) energies, we find that the performance of the CCSDT(Q-n) models is independent of the reference used (unrestricted or restricted (open-shell) Hartree-Fock), in contrast to the CCSDT(Q) and ΛCCSDT(Q) models, for which the accuracy is strongly dependent on the spin of the molecular ground state. By further comparing the ability of the models to recover relative CCSDTQ total atomization energies, the discrepancy between them is found to be even more pronounced, stressing how a balanced description of both closed- and open-shell species-as found in the CCSDT(Q-n) models-is indeed of paramount importance if any perturbative CC model is to be of chemical relevance for high-accuracy applications. In particular, the third-order CCSDT(Q-3) model is found to offer an encouraging alternative to the existing choices of quadruples models used in modern computational thermochemistry, since the model is still only of moderate cost, albeit markedly more costly than, e.g., the CCSDT(Q) and ΛCCSDT(Q) models.

Thermal Expansion Anomaly Regulated by Entropy

Science.gov (United States)

Liu, Zi-Kui; Wang, Yi; Shang, Shunli

2014-11-01

Thermal expansion, defined as the temperature dependence of volume under constant pressure, is a common phenomenon in nature and originates from anharmonic lattice dynamics. However, it has been poorly understood how thermal expansion can show anomalies such as colossal positive, zero, or negative thermal expansion (CPTE, ZTE, or NTE), especially in quantitative terms. Here we show that changes in configurational entropy due to metastable micro(scopic)states can lead to quantitative prediction of these anomalies. We integrate the Maxwell relation, statistic mechanics, and first-principles calculations to demonstrate that when the entropy is increased by pressure, NTE occurs such as in Invar alloy (Fe3Pt, for example), silicon, ice, and water, and when the entropy is decreased dramatically by pressure, CPTE is expected such as in anti-Invar cerium, ice and water. Our findings provide a theoretic framework to understand and predict a broad range of anomalies in nature in addition to thermal expansion, which may include gigantic electrocaloric and electromechanical responses, anomalously reduced thermal conductivity, and spin distributions.

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

Science.gov (United States)

Fanto, P.

2017-11-01

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

High-temperature series expansions for random Potts models

Directory of Open Access Journals (Sweden)

M.Hellmund

2005-01-01

Full Text Available We discuss recently generated high-temperature series expansions for the free energy and the susceptibility of random-bond q-state Potts models on hypercubic lattices. Using the star-graph expansion technique, quenched disorder averages can be calculated exactly for arbitrary uncorrelated coupling distributions while keeping the disorder strength p as well as the dimension d as symbolic parameters. We present analyses of the new series for the susceptibility of the Ising (q=2 and 4-state Potts model in three dimensions up to the order 19 and 18, respectively, and compare our findings with results from field-theoretical renormalization group studies and Monte Carlo simulations.

The n-loop expansion of the Reggeon calculus

International Nuclear Information System (INIS)

Dash, J.W.; Harrington, S.J.

1975-01-01

The technique known in solid state physics as the n-loop expansion is applied to calculate the critical indices of the phi 3 Gribov Reggeon calculus directly in two transverse dimensions. Infrared pathologies of the massless theory require the calculation to be done in the infinite momentum limit of the massive theory. For n = 1 the results are close to those of the epsilon-expansion in O(epsilon). For n = 2 the β function has no zero, analogously to the case in solid state physics. Use of a Pade approximant for β yields sigmasub(tot) approximately (ln s)sup(0.27) at infinity, close to the O(epsilon 2 ) result. (Auth.)

IRP methods for Environmental Impact Statements of utility expansion plans

International Nuclear Information System (INIS)

Cavallo, J.D.; Hemphill, R.C.; Veselka, T.D.

1992-01-01

Most large electric utilities and a growing number of gas utilities in the United States are using a planning method -- Integrated Resource Planning (IRP) - which incorporates demand-side management (DSM) programs whenever the marginal cost of the DSM programs are lower than the marginal cost of supply-side expansion options. Argonne National Laboratory has applied the IRP method in its socio-economic analysis of an Environmental Impact Statement (EIS) of power marketing for a system of electric utilities in the mountain and western regions of the United States. Applying the IRP methods provides valuable information to the participants in an EIS process involving capacity expansion of an electric or gas utility. The major challenges of applying the IRP method within an EIS are the time consuming and costly task of developing a least cost expansion path for each altemative, the detailed quantification of environmental damages associated with capacity expansion, and the explicit inclusion of societal-impacts to the region

Joint quantum state tomography of an entangled qubit–resonator hybrid

International Nuclear Information System (INIS)

LinPeng, X Y; Zhang, H Z; Xu, K; Li, C Y; Zhong, Y P; Wang, Z L; Wang, H; Xie, Q W

2013-01-01

The integration of superconducting qubits and resonators in one circuit offers a promising solution for quantum information processing (QIP), which also realizes the on-chip analogue of cavity quantum electrodynamics (QED), known as circuit QED. In most prototype circuit designs, qubits are active processing elements and resonators are peripherals. As resonators typically have better coherence performance and more accessible energy levels, it is proposed that the entangled qubit–resonator hybrid can be used as a processing element. To achieve such a goal, an accurate measurement of the hybrid is first necessary. Here we demonstrate a joint quantum state tomography (QST) technique to fully characterize an entangled qubit–resonator hybrid. We benchmarked our QST technique by generating and accurately characterizing multiple states, e.g. |gN〉 + |e(N − 1)〉 where (|g〉 and |e〉) are the ground and excited states of the qubit and (|0〉,…,|N〉) are Fock states of the resonator. We further provided a numerical method to improve the QST efficiency and measured the decoherence dynamics of the bipartite hybrid, witnessing dissipation coming from both the qubit and the N-photon Fock state. As such, the joint QST presents an important step toward actively using the qubit–resonator element for QIP in hybrid quantum devices and for studying circuit QED. (paper)

On Fock Space Representations of quantized Enveloping Algebras related to Non-Commutative Differential Geometry

CERN Document Server

Jurco, B; Jurco, B; Schlieker, M

1995-01-01

In this paper we construct explicitly natural (from the geometrical point of view) Fock space representations (contragradient Verma modules) of the quantized enveloping algebras. In order to do so, we start from the Gauss decomposition of the quantum group and introduce the differential operators on the corresponding q-deformed flag manifold (asuumed as a left comodule for the quantum group) by a projection to it of the right action of the quantized enveloping algebra on the quantum group. Finally, we express the representatives of the elements of the quantized enveloping algebra corresponding to the left-invariant vector fields on the quantum group as first-order differential operators on the q-deformed flag manifold.

Spherical harmonic expansion of short-range screened Coulomb interactions

Energy Technology Data Exchange (ETDEWEB)

Angyan, Janos G [Laboratoire de Cristallographie et de Modelisation des Materiaux Mineraux et Biologiques, UMR 7036, CNRS-Universite Henri Poincare, BP 239, F-54506 Vandoeuvre-les-Nancy (France); Gerber, Iann [Laboratoire de Cristallographie et de Modelisation des Materiaux Mineraux et Biologiques, UMR 7036, CNRS-Universite Henri Poincare, BP 239, F-54506 Vandoeuvre-les-Nancy (France); Marsman, Martijn [Institut fuer Materialphysik and Center for Computational Materials Science, Universitaet Wien, Sensengasse 8, A-1090, Vienna (Austria)

2006-07-07

Spherical harmonic expansions of the screened Coulomb interaction kernel involving the complementary error function are required in various problems in atomic, molecular and solid state physics, like for the evaluation of Ewald-type lattice sums or for range-separated hybrid density functionals. A general analytical expression is derived for the kernel, which is non-separable in the radial variables. With the help of series expansions a separable approximate form is proposed, which is in close analogy with the conventional multipole expansion of the Coulomb kernel in spherical harmonics. The convergence behaviour of these expansions is studied and illustrated by the electrostatic potential of an elementary charge distribution formed by products of Slater-type atomic orbitals.

Cumulants in perturbation expansions for non-equilibrium field theory

International Nuclear Information System (INIS)

Fauser, R.

1995-11-01

The formulation of perturbation expansions for a quantum field theory of strongly interacting systems in a general non-equilibrium state is discussed. Non-vanishing initial correlations are included in the formulation of the perturbation expansion in terms of cumulants. The cumulants are shown to be the suitable candidate for summing up the perturbation expansion. Also a linked-cluster theorem for the perturbation series with cumulants is presented. Finally a generating functional of the perturbation series with initial correlations is studied. We apply the methods to a simple model of a fermion-boson system. (orig.)

Schroedinger cat states and multilevel atoms

International Nuclear Information System (INIS)

Shore, B.W.; Knight, P.L.

1993-01-01

We demonstrate that the generalization of the two-level Jaynes-Cummings model (JCM) to an N-level atom leads to the creation of up to N macroscopically distinct field states. These field states are Schmidt-orthogonalized superpositions of Fock states. They correspond to macroscopic states of the field, attainable with large mean photon numbers. Unlike the situation with a two-level atom and a coherent-state field, which evolves into a macroscopic coherent superposition state (a Schrodinger cat), we find that when the additional levels participate strongly in the excitation (e.g all transitions are resonant with equal dipole moments) then the system does not evolve into a pure state. We will present some examples of special cases, giving insight into the behavior of three-level atoms and the two-level two-photon JCM

Strategic Expansion Models in Academic Radiology.

Science.gov (United States)

Natesan, Rajni; Yang, Wei T; Tannir, Habib; Parikh, Jay

2016-03-01

In response to economic pressures, academic institutions in the United States and their radiology practices, are expanding into the community to build a larger network, thereby driving growth and achieving economies of scale. These economies of scale are being achieved variously via brick-and-mortar construction, community practice acquisition, and partnership-based network expansion. We describe and compare these three expansion models within a 4-part framework of: (1) upfront investment; (2) profitability impact; (3) brand impact; and (4) risk of execution. Copyright © 2016 American College of Radiology. Published by Elsevier Inc. All rights reserved.

Thermal expansion of epoxy-fiberglass composite specimens

International Nuclear Information System (INIS)

McElroy, D.L.; Weaver, F.J.; Bridgman, C.

1986-01-01

The thermal expansion behavior of three epoxy-fiberglass composite specimens was measured from 20 to 120 0 C (70 to 250 0 F) using a fused quartz push-rod dilatometer. Billets produced by vacuum impregnating layers of two types of fiberglass cloth with an epoxy resin were core-drilled to produce cylindrical specimens. These were used to study expansion perpendicular and parallel to the fiberglass layers. The dilatometer is held at a preselected temperature until steady-state is indicated by stable length and temperature data. Before testing the composite specimens, a reliability check of the dilatometer was performed using a copper secondary standard. This indicated thermal expansion coefficient (α) values within +-2% of expected values from 20 to 200 0 C

Application of Bipartite Entangled States to Quantum Mechanical Version of Complex Wavelet Transforms

International Nuclear Information System (INIS)

Fan Hongyi; Lu Hailiang; Xu Xuefen

2006-01-01

We introduce the bipartite entangled states to present a quantum mechanical version of complex wavelet transform. Using the technique of integral within an ordered product of operators we show that the complex wavelet transform can be studied in terms of various quantum state vectors in two-mode Fock space. In this way the creterion for mother wavelet can be examined quantum-mechanically and therefore more deeply.

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

Correlated ground state and E2 giant resonance built on it

International Nuclear Information System (INIS)

Tohyama, Mitsuru

1995-01-01

Taking 16 O as an example of realistic nuclei, we demonstrate that a correlated ground state can be obtained as a long time solution of a time-dependent density-matrix formalism (TDDM) when the residual interaction is adiabatically treated. We also study in TDDM the E2 giant resonance of 16 O built on the correlated ground state and compare it with that built on the Hartree-Fock ground state. It is found that a spurious mixing of low frequency components seen in the latter is eliminated by using the correlated ground state. (author)

Thermodynamic functions of element 105 in neutral and ionized states

International Nuclear Information System (INIS)

Pershina, V.; Fricke, B.; Ionova, G.V.; Johnson, E.

1994-01-01

The basic thermodynamic functions, the entropy, free energy, and enthalpy, for element 105 (hahnium) in electronic configurations d 3 s 2 , d 3 sp, and d 4 s 1 and for its + 5 ionized state (5f 14 ) have been calculated as a function of temperature. The data are based on the results of the calculations of the corresponding electronic states of element 105 using the multiconfiguration Dirac-Fock method. 19 refs., 1 fig., 11 tabs

Mapping Brazilian Cropland Expansion, 2000-2013

Science.gov (United States)

Zalles, V.; Hansen, M.; Potapov, P.

2016-12-01

Brazil is one of the world's leading producers and exporters of agricultural goods. Despite undergoing significant increases in its cropland area in the last decades, it remains one of the countries with the most potential for further agricultural expansion. Most notably, the expansion in production areas of commodity crops such as soybean, corn, and sugarcane has become the leading cause of land cover conversion in Brazil. Natural land covers, such as the Amazon and Cerrado forests, have been negatively affected by this agricultural expansion, causing carbon emissions, biodiversity loss, altered water cycles, and many other disturbances to ecosystem services. Monitoring of change in cropland area extent can provide relevant information to decision makers seeking to understand and manage land cover change drivers and their impacts. In this study, the freely-available Landsat archive was leveraged to produce a large-scale, methodologically consistent map of cropland cover at 30 m. resolution for the entire Brazilian territory in the year 2000. Additionally, we mapped cropland expansion from 2000 to 2013, and used statistical sampling techniques to accurately estimate cropland area per Brazilian state. Using the Global Forest Change product produced by Hansen et al. (2013), we can disaggregate forest cover loss due to cropland expansion by year, revealing spatiotemporal trends that could advance our understanding of the drivers of forest loss.

Instability of a planar expansion wave.

Science.gov (United States)

Velikovich, A L; Zalesak, S T; Metzler, N; Wouchuk, J G

2005-10-01

An expansion wave is produced when an incident shock wave interacts with a surface separating a fluid from a vacuum. Such an interaction starts the feedout process that transfers perturbations from the rippled inner (rear) to the outer (front) surface of a target in inertial confinement fusion. Being essentially a standing sonic wave superimposed on a centered expansion wave, a rippled expansion wave in an ideal gas, like a rippled shock wave, typically produces decaying oscillations of all fluid variables. Its behavior, however, is different at large and small values of the adiabatic exponent gamma. At gamma > 3, the mass modulation amplitude delta(m) in a rippled expansion wave exhibits a power-law growth with time alpha(t)beta, where beta = (gamma - 3)/(gamma - 1). This is the only example of a hydrodynamic instability whose law of growth, dependent on the equation of state, is expressed in a closed analytical form. The growth is shown to be driven by a physical mechanism similar to that of a classical Richtmyer-Meshkov instability. In the opposite extreme gamma - 1 gas with low . Exact analytical expressions for the growth rates are derived for both cases and favorably compared to hydrodynamic simulation results.

Thermal expansion absorbing structure for pipeline

International Nuclear Information System (INIS)

Nagata, Takashi; Yamashita, Takuya.

1995-01-01

A thermal expansion absorbing structure for a pipeline is disposed to the end of pipelines to form a U-shaped cross section connecting a semi-circular torus shell and a short double-walled cylindrical tube. The U-shaped longitudinal cross-section is deformed in accordance with the shrinking deformation of the pipeline and absorbs thermal expansion. Namely, since the central lines of the outer and inner tubes of the double-walled cylindrical tube deform so as to incline, when the pipeline is deformed by thermal expansion, thermal expansion can be absorbed by a simple configuration thereby enabling to contribute to ensure the safety. Then, the entire length of the pipeline can greatly be shortened by applying it to the pipeline disposed in a high temperature state compared with a method of laying around a pipeline using only elbows, which has been conducted so far. Especially, when it is applied to a pipeline for an FBR-type reactor, the cost for the construction of a facility of a primary systems can greater be reduced. In addition, it can be applied to a pipeline for usual chemical plants and any other structures requiring absorption of deformation. (N.H.)

Calculations of core-excited states in Li

International Nuclear Information System (INIS)

Verbockhaven, G.; Hansen, J.E.

1999-01-01

We report on progress in the calculation of three-electron states making use of B-spline basis sets. In particular we discuss the advantages and disadvantages of using a Hartree-Fock basis (expanded in B-splines) compared to the use of hydrogenic basis states. Preliminary results are presented for the 2 S terms in Li below the 1s2s 3 S limit at 64.4 eV. The 2 S terms have been studied less extensively than other core-excited states in Li. In this particular case the choice of basis has a large influence on the quality of the results. (orig.)

Medicaid Expansion And Marketplace Eligibility Both Increased Coverage, With Trade-Offs In Access, Affordability.

Science.gov (United States)

Selden, Thomas M; Lipton, Brandy J; Decker, Sandra L

2017-12-01

Affordable Care Act (ACA) provisions implemented in 2014 provide a valuable case study regarding the merits of using public versus subsidized private insurance to help low-income people obtain and finance health care. In particular, nonelderly adults with incomes of 100-138 percent of the federal poverty level gained Medicaid eligibility if they lived in states that implemented the ACA's Medicaid expansion, whereas those in nonexpansion states became eligible for subsidized Marketplace coverage. Using data for 2008-15 from the National Health Interview Survey, we found that as of 2015, adults with family incomes in this range had experienced large declines in uninsurance rates in both expansion and nonexpansion states (the adjusted declines were 22 percentage points and 18 percentage points, respectively). Adults in expansion and nonexpansion states also experienced similar increases in having a usual source of care and primary care visits, and similar reductions in delayed receipt of medical care due to cost. There were, however, important differences: Adults in expansion states experienced larger reductions in out-of-pocket spending but also faced greater difficulty accessing physician care relative to adults in nonexpansion states.

Urea-temperature phase diagrams capture the thermodynamics of denatured state expansion that accompany protein unfolding

Science.gov (United States)

Tischer, Alexander; Auton, Matthew

2013-01-01

We have analyzed the thermodynamic properties of the von Willebrand factor (VWF) A3 domain using urea-induced unfolding at variable temperature and thermal unfolding at variable urea concentrations to generate a phase diagram that quantitatively describes the equilibrium between native and denatured states. From this analysis, we were able to determine consistent thermodynamic parameters with various spectroscopic and calorimetric methods that define the urea–temperature parameter plane from cold denaturation to heat denaturation. Urea and thermal denaturation are experimentally reversible and independent of the thermal scan rate indicating that all transitions are at equilibrium and the van't Hoff and calorimetric enthalpies obtained from analysis of individual thermal transitions are equivalent demonstrating two-state character. Global analysis of the urea–temperature phase diagram results in a significantly higher enthalpy of unfolding than obtained from analysis of individual thermal transitions and significant cross correlations describing the urea dependence of and that define a complex temperature dependence of the m-value. Circular dichroism (CD) spectroscopy illustrates a large increase in secondary structure content of the urea-denatured state as temperature increases and a loss of secondary structure in the thermally denatured state upon addition of urea. These structural changes in the denatured ensemble make up ∼40% of the total ellipticity change indicating a highly compact thermally denatured state. The difference between the thermodynamic parameters obtained from phase diagram analysis and those obtained from analysis of individual thermal transitions illustrates that phase diagrams capture both contributions to unfolding and denatured state expansion and by comparison are able to decipher these contributions. PMID:23813497

Expansion of the Neyveli lignite mine, India

Energy Technology Data Exchange (ETDEWEB)

Kasturi, T S [Neyveli Lignite Corp. Ltd., Tamil Nadu (India); Streck, W [Gold (O.) G.m.b.H. und Co. K.G., Koeln (Germany, F.R.)

1979-08-01

After giving a picture of the difficult winning conditions at the Neyveli open-cast lignite mine, the author states the reasons for the expansions of the open-cast mine and describes the necessary measures and machinery.

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

International Nuclear Information System (INIS)

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

1979-01-01

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

Thermal expansion of coexistence of ferromagnetism and superconductivity

International Nuclear Information System (INIS)

Hatayama, Nobukuni; Konno, Rikio

2010-01-01

The temperature dependence of thermal expansion of coexistence of ferromag-netism and superconductivity below the superconducting transition temperature T cu of a majority spin conduction band is investigated. Majority spin and minority spin superconducting gaps exist in the coexistent state. We assume that the Curie temperature is much larger than the superconducting transition temperatures. The free energy that Linder et al. [Phys. Rev. B76, 054511 (2007)] derived is used. The thermal expansion of coexistence of ferromagnetism and superconductivity is derived by the application of the method of Takahashi and Nakano [J. Phys.: Condens. Matter 18, 521 (2006)]. We find that we have the anomalies of the thermal expansion in the vicinity of the superconducting transition temperatures.

Optical interference with noncoherent states

International Nuclear Information System (INIS)

Sagi, Yoav; Firstenberg, Ofer; Fisher, Amnon; Ron, Amiram

2003-01-01

We examine a typical two-source optical interference apparatus consisting of two cavities, a beam splitter, and two detectors. We show that field-field interference occurs even when the cavities are not initially in coherent states but rather in other nonclassical states. However, we find that the visibility of the second-order interference, that is, the expectation values of the detectors' readings, changes from 100%, when the cavities are prepared in coherent states, to zero visibility when they are initially in single Fock states. We calculate the fourth-order interference, and for the latter case find that it corresponds to a case where the currents oscillate with 100% visibility, but with a random phase for every experiment. Finally, we suggest an experimental realization of the apparatus with nonclassical sources

Jacobson generators, Fock representations and statistics of sl(n + 1)

International Nuclear Information System (INIS)

Palev, T.D.; Jeugt, J. van der

2000-10-01

The properties of A-statistics, related to the class of simple Lie algebras sl(n + 1), n is an element of Z + (Palev, T.D.: Preprint JINR E17-10550 (1977); hep-th/9705032), are further investigated. The description of each sl(n + 1) is carried out via generators and their relations (see eq. (2.5)), first introduced by Jacobson. The related Fock spaces W p , p is an element of N, are finite-dimensional irreducible sl(n + 1)-modules. The Pauli principle of the underlying statistics is formulated. In addition the paper contains the following new results: (a) the A-statistics are interpreted as exclusion statistics; (b) within each W p operators B(p) 1 ± ,...,B(p) n ± , proportional to the Jacobson generators, are introduced. It is proved that in an appropriate topology (Definition 2) lim p→∞ B(p) i ± = B i ± , where B i ± are Bose creation and annihilation operators; (c) it is shown that the local statistics of the degenerated hard-core Bose models and of the related Heisenberg spin models is p = I A-statistics. (author)

Production of number states of the electomagnetic field

Energy Technology Data Exchange (ETDEWEB)

Cummings, F.W.; Rajagopal, A.K.

1989-04-01

It has been demonstrated recently that it is possible to generate a pure number state, or Fock state, of the electromagnetic field in a resonant cavity when a ''micromaser'' is operated under the appropriate conditions. This prospect is examined here by a direct analysis of the equation for the density-matrix-governing operation of the lossless micromaser, without having to solve the equation or perform numerical analyses. This model micromaser affords a unique example of an open quantum system whose von Neumann entropy may increase at first, but must subsequently vanish.

Transverse expansion and dileptons from the rho-peak in ultrarelativistic nuclear collisions

International Nuclear Information System (INIS)

Fai, G.; Neumann, J.J.; Seibert, D.

1995-01-01

The authors calculate the transverse-mass distribution of lepton pairs in the ρ - ω peak. An equation of state with a strong first order phase transition is assumed. They focus on the baryon-free central rapidity region, and couple a boost-invariant longitudinal expansion to a cylindrically symmetric transverse expansion to model the dynamics of central collisions. In the absence of transverse expansion, the fit temperature of the resulting dilepton spectra provided a good thermometer for the critical temperature. Assuming thermal equilibrium throughout the collision, they study the effect of transverse expansion on the spectra. They allow deviations from chemical equilibrium in the high-temperature phase by appropriately parametrizing the equation of state. The freeze-out dependence is also studied. They calculate dilepton production vs. transverse-mass as a function of the critical temperature for these different scenarios

Workshop on Squeezed States and Uncertainty Relations

International Nuclear Information System (INIS)

Han, D.; Kim, Y.S.; Zachary, W.W.

1992-02-01

The proceedings from the workshop are presented, and the focus was on the application of squeezed states. There are many who say that the potential for industrial applications is enormous, as the history of the conventional laser suggests. All those who worked so hard to produce squeezed states of light are continuing their efforts to construct more efficient squeezed-state lasers. Quite naturally, they are looking for new experiments using these lasers. The physical basis of squeezed states is the uncertainty relation in Fock space, which is also the basis for the creation and annihilation of particles in quantum field theory. Indeed, squeezed states provide a unique opportunity for field theoreticians to develop a measurement theory for quantum field theory

Communication: An efficient approach to compute state-specific nuclear gradients for a generic state-averaged multi-configuration self consistent field wavefunction

Energy Technology Data Exchange (ETDEWEB)

Granovsky, Alexander A., E-mail: alex.granovsky@gmail.com [Firefly project, Moscow, 117593 Moscow (Russian Federation)

2015-12-21

We present a new, very efficient semi-numerical approach for the computation of state-specific nuclear gradients of a generic state-averaged multi-configuration self consistent field wavefunction. Our approach eliminates the costly coupled-perturbed multi-configuration Hartree-Fock step as well as the associated integral transformation stage. The details of the implementation within the Firefly quantum chemistry package are discussed and several sample applications are given. The new approach is routinely applicable to geometry optimization of molecular systems with 1000+ basis functions using a standalone multi-core workstation.

Communication: An efficient approach to compute state-specific nuclear gradients for a generic state-averaged multi-configuration self consistent field wavefunction

International Nuclear Information System (INIS)

Granovsky, Alexander A.

2015-01-01

We present a new, very efficient semi-numerical approach for the computation of state-specific nuclear gradients of a generic state-averaged multi-configuration self consistent field wavefunction. Our approach eliminates the costly coupled-perturbed multi-configuration Hartree-Fock step as well as the associated integral transformation stage. The details of the implementation within the Firefly quantum chemistry package are discussed and several sample applications are given. The new approach is routinely applicable to geometry optimization of molecular systems with 1000+ basis functions using a standalone multi-core workstation

Communication: An efficient approach to compute state-specific nuclear gradients for a generic state-averaged multi-configuration self consistent field wavefunction.

Science.gov (United States)

Granovsky, Alexander A

2015-12-21

We present a new, very efficient semi-numerical approach for the computation of state-specific nuclear gradients of a generic state-averaged multi-configuration self consistent field wavefunction. Our approach eliminates the costly coupled-perturbed multi-configuration Hartree-Fock step as well as the associated integral transformation stage. The details of the implementation within the Firefly quantum chemistry package are discussed and several sample applications are given. The new approach is routinely applicable to geometry optimization of molecular systems with 1000+ basis functions using a standalone multi-core workstation.

Energy efficiency as a resource in state portfolio standards: Lessons for more expansive policies

International Nuclear Information System (INIS)

Thoyre, Autumn

2015-01-01

In this paper, state electricity portfolio standards in the U.S. are analyzed to examine how energy efficiency is being created as a particular kind of resource through this type of climate change governance. Such policies can incentivize energy efficiency by requiring or encouraging electricity providers to meet a certain percentage of their demand through energy efficiency measures. North Carolina’s portfolio standard is used as an in-depth case study to identify factors that are then compared across all 36 states that include energy efficiency as part of a portfolio requirement or goal. The main finding of this study is that state portfolio standards tend to emphasize demand-side energy efficiency, or energy efficiency on the customer’s side of the electricity meter, and only rarely incentivize a full range of both demand-side and supply-side efficiency changes. As a result, the amount of energy efficiency and climate change mitigation benefits that are likely to result from this type of portfolio standard policy tool are limited. From this analysis, lessons are drawn out for crafting stronger portfolio standards that incentivize a wider range of efficiency changes across electricity networks. - Highlights: • Energy efficiency in 36 U.S. state portfolio standard policies was analyzed. • Such standards were found to incentivize mainly demand-side energy efficiency. • Supply-side energy efficiency was rarely incentivized by portfolio standards. • Such framings likely limit the carbon mitigation potential of these policies. • Recommendations are made for more expansive portfolio standard policies.

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

Science.gov (United States)

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

2018-05-23

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

Coherent states of a particle in a magnetic field and the Stieltjes moment problem

International Nuclear Information System (INIS)

Gazeau, J.P.; Baldiotti, M.C.; Gitman, D.M.

2009-01-01

A solution to a version of the Stieltjes moment problem is presented. Using this solution, we construct a family of coherent states of a charged particle in a uniform magnetic field. We prove that these states form an overcomplete set that is normalized and resolves the unity. By the help of these coherent states we construct the Fock-Bergmann representation related to the particle quantization. This quantization procedure takes into account a circle topology of the classical motion.

Coherent states of a particle in a magnetic field and the Stieltjes moment problem

Energy Technology Data Exchange (ETDEWEB)

Gazeau, J.P. [Instituto de Fisica, Universidade de Sao Paulo, Caixa Postal 66318-CEP, 05315-970 Sao Paulo, S.P. (Brazil)], E-mail: gazeau@apc.univ-paris7.fr; Baldiotti, M.C. [Instituto de Fisica, Universidade de Sao Paulo, Caixa Postal 66318-CEP, 05315-970 Sao Paulo, S.P. (Brazil)], E-mail: baldiott@fma.if.usp.br; Gitman, D.M. [Instituto de Fisica, Universidade de Sao Paulo, Caixa Postal 66318-CEP, 05315-970 Sao Paulo, S.P. (Brazil)], E-mail: gitman@dfn.if.usp.br

2009-05-11

A solution to a version of the Stieltjes moment problem is presented. Using this solution, we construct a family of coherent states of a charged particle in a uniform magnetic field. We prove that these states form an overcomplete set that is normalized and resolves the unity. By the help of these coherent states we construct the Fock-Bergmann representation related to the particle quantization. This quantization procedure takes into account a circle topology of the classical motion.

QCD Phenomenology and Light-Front Wavefunctions

International Nuclear Information System (INIS)

Brodsky, Stanley J.

2001-01-01

A natural calculus for describing the bound-state structure of relativistic composite systems in quantum field theory is the light-front Fock expansion which encodes the properties of a hadrons in terms of a set of frame-independent n-particle wavefunctions. Light-front quantization in the doubly-transverse light-cone gauge has a number of remarkable advantages, including explicit unitarity, a physical Fock expansion, the absence of ghost degrees of freedom, and the decoupling properties needed to prove factorization theorems in high momentum transfer inclusive and exclusive reactions. A number of applications are discussed in these lectures, including semileptonic B decays, two-photon exclusive reactions, diffractive dissociation into jets, and deeply virtual Compton scattering. The relation of the intrinsic sea to the light-front wavefunctions is discussed. Light-front quantization can also be used in the Hamiltonian form to construct an event generator for high energy physics reactions at the amplitude level. The light-cone partition function, summed over exponentially weighted light-cone energies, has simple boost properties which may be useful for studies in heavy ion collisions. I also review recent work which shows that the structure functions measured in deep inelastic lepton scattering are affected by final-state rescattering, thus modifying their connection to light-front probability distributions. In particular, the shadowing of nuclear structure functions is due to destructive interference effects from leading-twist diffraction of the virtual photon, physics not included in the nuclear light-cone wavefunctions

QCD Phenomenology and Light-Front Wave Functions

International Nuclear Information System (INIS)

Brodsky, St.J.

2001-01-01

A natural calculus for describing the bound-state structure of relativistic composite systems in quantum field theory is the light-front Fock expansion which encodes the properties of a hadrons in terms of a set of frame-independent n-particle wave functions. Light-front quantization in the doubly-transverse light-cone gauge has a number of remarkable advantages, including explicit unitarity, a physical Fock expansion, the absence of ghost degrees of freedom, and the decoupling properties needed to prove factorization theorems in high momentum transfer inclusive and exclusive reactions. A number of applications are discussed in these lectures, including semileptonic B decays, two-photon exclusive reactions, diffractive dissociation into jets, and deeply virtual Compton scattering. The relation of the intrinsic sea to the light-front wave functions is discussed. Light-front quantization can also be used in the Hamiltonian form to construct an event generator for high energy physics reactions at the amplitude level. The light-cone partition function, summed over exponentially-weighted light-cone energies, has simple boost properties which may be useful for studies in heavy ion collisions. I also review recent work which shows that the structure functions measured in deep inelastic lepton scattering are affected by final-state rescattering, thus modifying their connection to light-front probability distributions. In particular, the shadowing of nuclear structure functions is due to destructive interference effects from leading-twist diffraction of the virtual photon, physics not included in the nuclear light-cone wave functions. (author)

Electronic states and nature of bonding of the molecule PdGe by all electron ab initio HF–CI calculations and mass spectrometric equilibrium experiments

DEFF Research Database (Denmark)

Shim, Irene; Kingcade, Joseph E. , Jr.; Gingerich, Karl A.

1986-01-01

In the present work we present all-electron ab initio Hartree–Fock (HF) and configuration interaction (CI) calculations of six electronic states of the PdGe molecule. The molecule is predicted to have a 3Pi ground state and two low-lying excited states 3Sigma− and 1Sigma+. The electronic structure...

Cycles of Expansion in Higher Education 1870-1985: An International Comparison.

Science.gov (United States)

Windolf, Paul

1992-01-01

The relationship between business cycles and expansion in higher education in 1870-1985 is analyzed and compared for Germany, Italy, France, the United States, and Japan. In most countries, expansion corresponded to economic recession. Spectral analysis, used to explore the cyclical character of the phenomenon, was found to be a powerful…

The affordable care act and family planning services: the effect of optional medicaid expansion on safety net programs.

Science.gov (United States)

Lanese, Bethany G; Oglesby, Willie H

2016-01-01

Title X of the Public Health Service Act provides funding for a range of reproductive health services, with a priority given to low-income persons. Now that many of these services are provided to larger numbers of people with low-income since the passage of the Affordable Care Act and Medicaid expansion, questions remain on the continued need for the Title X program. The current project highlights the importance of these safety net programs. To help inform this policy issue, research was conducted to examine the revenue and service changes for Title X per state and compare those findings to the states' Medicaid expansion and demographics. The dataset include publicly available data from 2013 and 2014 Family Planning Annual Reports (FPAR). Paired samples differences of means t-tests were then used to compare the means of family planning participation rates for 2013 and 2014 across the different categories for Medicaid expansion states and non-expansion states. The ACA has had an impact on Title X services, but the link is not as direct as previously thought. The findings indicate that all states' Title X funded clinics lost revenue; however, expansion states fared better than non-expansion states. While the general statements from the FPAR National surveys certainly are supported in that Title X providers have decreased in number and scope of services, which has led to the decrease in total clients, these variations are not evenly applied across the states. The ACA has very likely had an impact on Title X services, but the link is not as obvious as previously thought. Title X funded clinics have helped increase access to health insurance at a greater rate in expansion states than non-expansion states. There was much concern from advocates that with the projected increased revenue from Medicaid and private insurance, that Title X programs could be deemed unnecessary. However, this revenue increase has yet to actually pan out. Title X still helps fill a much needed

Thermal expansion of diamond at low temperatures.

Science.gov (United States)

Stoupin, Stanislav; Shvyd'ko, Yuri V

2010-02-26

Temperature variation of a lattice parameter of a synthetic diamond crystal (type IIa) was measured using high-energy-resolution x-ray Bragg diffraction in backscattering. A 2 order of magnitude improvement in the measurement accuracy allowed us to directly probe the linear thermal expansion coefficient at temperatures below 100 K. The lowest value measured was 2x10{-9} K-1. It was found that the coefficient deviates from the expected Debye law (T3) while no negative thermal expansion was observed. The anomalous behavior might be attributed to tunneling states due to low concentration impurities.

Some MCHF results for Rydberg States

International Nuclear Information System (INIS)

Fischer, C.F.; Hansen, J.E.

1979-01-01

The multiconfiguration Hartree-Fock method (MCHF) was applied to a study of the 3s nd, n = 4 to 8, states in the 3 F 0 series of Al II with the well-known 3p 3d perturber. Procedures were devised to stabilize the calculation in the presence of strong interactions with a perturber and facilitate the calculation for a series. Basis states of the type 3s nf, pd, df, and pg were included. Excellent agreement was achieved with the statistically weighted observed energy relative to the ionization limit, except in the vicinity of the perturber. These calculations are compared with MQDT results of other authors

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

Science.gov (United States)

Guidez, Emilie B; Gordon, Mark S

2015-03-12

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

Thermal expansion

International Nuclear Information System (INIS)

Yun, Y.

2015-01-01

Thermal expansion of fuel pellet is an important property which limits the lifetime of the fuels in reactors, because it affects both the pellet and cladding mechanical interaction and the gap conductivity. By fitting a number of available measured data, recommended equations have been presented and successfully used to estimate thermal expansion coefficient of the nuclear fuel pellet. However, due to large scatter of the measured data, non-consensus data have been omitted in formulating the equations. Also, the equation is strongly governed by the lack of appropriate experimental data. For those reasons, it is important to develop theoretical methodologies to better describe thermal expansion behaviour of nuclear fuel. In particular, first-principles and molecular dynamics simulations have been certainly contributed to predict reliable thermal expansion without fitting the measured data. Furthermore, the two theoretical techniques have improved on understanding the change of fuel dimension by describing the atomic-scale processes associated with lattice expansion in the fuels. (author)

Low-temperature thermal expansion

International Nuclear Information System (INIS)

Collings, E.W.

1986-01-01

This chapter discusses the thermal expansion of insulators and metals. Harmonicity and anharmonicity in thermal expansion are examined. The electronic, magnetic, an other contributions to low temperature thermal expansion are analyzed. The thermodynamics of the Debye isotropic continuum, the lattice-dynamical approach, and the thermal expansion of metals are discussed. Relative linear expansion at low temperatures is reviewed and further calculations of the electronic thermal expansion coefficient are given. Thermal expansions are given for Cu, Al and Ti. Phenomenologic thermodynamic relationships are also discussed

Medicaid Managed Care Penetration Rates and Expansion Enr...

Data.gov (United States)

U.S. Department of Health & Human Services — The Medicaid managed care penetration rates and expansion enrollment by state charts are composed annually by the Data and System Group (DSG) of the Centers for...

High-accuracy energy formulas for the attractive two-site Bose-Hubbard model

Science.gov (United States)

Ermakov, Igor; Byrnes, Tim; Bogoliubov, Nikolay

2018-02-01

The attractive two-site Bose-Hubbard model is studied within the framework of the analytical solution obtained by the application of the quantum inverse scattering method. The structure of the ground and excited states is analyzed in terms of solutions of Bethe equations, and an approximate solution for the Bethe roots is given. This yields approximate formulas for the ground-state energy and for the first excited-state energy. The obtained formulas work with remarkable precision for a wide range of parameters of the model, and are confirmed numerically. An expansion of the Bethe state vectors into a Fock space is also provided for evaluation of expectation values, although this does not have accuracy similar to that of the energies.

Heat capacity and thermal expansion of the itinerant helimagnet MnSi

International Nuclear Information System (INIS)

Stishov, S M; Petrova, A E; Khasanov, S; Panova, G Kh; Shikov, A A; Lashley, J C; Wu, D; Lograsso, T A

2008-01-01

The heat capacity and thermal expansion of a high quality single crystal of MnSi were measured at ambient pressure at zero and high magnetic fields. The calculated magnetic entropy change in the temperature range 0-30 K is less than 0.1R, a low value that emphasizes the itinerant nature of magnetism in MnSi. A linear temperature term dominates the thermal expansion coefficient in the range 30-150 K, which correlates with an enhancement of the linear electronic term in the heat capacity. A surprising similarity among the variations of the heat capacity, thermal expansion coefficient and temperature derivative of the resistivity is observed through the phase transition in MnSi. Specific forms of the heat capacity, thermal expansion coefficient and temperature derivative of resistivity at the phase transition to a helical magnetic state near 29 K are interpreted as the combination of sharp first-order features and broad peaks or shallow valleys of as yet unknown origin. The appearance of these broad satellites probably hints at a frustrated magnetic state slightly above the transition temperature in MnSi

Low-temperature thermal expansion measurements in PrV2Al20

International Nuclear Information System (INIS)

Magata, A.; Matsumoto, Y.; Tsujimoto, M.; Tomita, T.; Sakai, A.; Nakatsuji, S.; Kiichler, R.

2016-01-01

We have measured thermal expansion of PrV 2 Al 20 and LaV 2 Al 20 from room temperature down to 2 K, using a capacitance dilatometer. Linear thermal expansion ΔL/L along [111] direction decreases monotonically on cooling in both materials. The extracted 4ƒ electrons contribution of the linear thermal expansion coefficient a clearly shows a broad peak at ∼ 30 K which may correspond to the crystal electric field excited state at 40 K suggested in the previous specific heat study. (paper)

Harmonic oscillator states with integer and non-integer orbital angular momentum

International Nuclear Information System (INIS)

Land, Martin

2011-01-01

We study the quantum mechanical harmonic oscillator in two and three dimensions, with particular attention to the solutions as basis states for representing their respective symmetry groups — O(2), O(1,1), O(3), and O(2,1). The goal of this study is to establish a correspondence between Hilbert space descriptions found by solving the Schrodinger equation in polar coordinates, and Fock space descriptions constructed by expressing the symmetry operators in terms of creation/annihilation operators. We obtain wavefunctions characterized by a principal quantum number, the group Casimir eigenvalue, and one group generator whose eigenvalue is m + s, for integer m and real constant parameter s. For the three groups that contain O(2), the solutions split into two inequivalent representations, one associated with s = 0, from which we recover the familiar description of the oscillator as a product of one-dimensional solutions, and the other with s > 0 (in three dimensions, solutions are found for s = 0 and s = 1/2) whose solutions are non-separable in Cartesian coordinates, and are hence overlooked by the standard Fock space approach. The O(1,1) solutions are singlet states, restricted to zero eigenvalue of the symmetry operator, which represents the boost, not angular momentum. For O(2), a single set of creation and annihilation operators forms a ladder representation for the allowed oscillator states for any s, and the degeneracy of energy states is always finite. However, in three dimensions, the integer and half-integer eigenstates are qualitatively different: the former can be expressed as finite dimensional irreducible tensors under O(3) or O(2,1) while the latter exhibit infinite degeneracy. Creation operators that produce the allowed integer states by acting on the non-degenerate ground state are constructed as irreducible tensor products of the fundamental vector representation. However, the half-integer eigenstates are infinite-dimensional, as expected for the non

Proton Therapy Expansion Under Current United States Reimbursement Models

Energy Technology Data Exchange (ETDEWEB)

Kerstiens, John [Indiana University Health Proton Therapy Center, Bloomington, Indiana (United States); Johnstone, Peter A.S., E-mail: pajohnst@iupui.edu [Indiana University Health Proton Therapy Center, Bloomington, Indiana (United States); Department of Radiation Oncology, Indiana University School of Medicine, Indianapolis, Indiana (United States)

2014-06-01

Purpose: To determine whether all the existing and planned proton beam therapy (PBT) centers in the United States can survive on a local patient mix that is dictated by insurers, not by number of patients. Methods and Materials: We determined current and projected cancer rates for 10 major US metropolitan areas. Using published utilization rates, we calculated patient percentages who are candidates for PBT. Then, on the basis of current published insurer coverage policies, we applied our experience of what would be covered to determine the net number of patients for whom reimbursement is expected. Having determined the net number of covered patients, we applied our average beam delivery times to determine the total number of minutes needed to treat that patient over the course of their treatment. We then calculated our expected annual patient capacity per treatment room to determine the appropriate number of treatment rooms for the area. Results: The population of patients who will be both PBT candidates and will have treatments reimbursed by insurance is significantly smaller than the population who should receive PBT. Coverage decisions made by insurers reduce the number of PBT rooms that are economically viable. Conclusions: The expansion of PBT centers in the US is not sustainable under the current reimbursement model. Viability of new centers will be limited to those operating in larger regional metropolitan areas, and few metropolitan areas in the US can support multiple centers. In general, 1-room centers require captive (non–PBT-served) populations of approximately 1,000,000 lives to be economically viable, and a large center will require a population of >4,000,000 lives. In areas with smaller populations or where or a PBT center already exists, new centers require subsidy.

Effect of rolling motion on the expansion and contraction loss coefficients

International Nuclear Information System (INIS)

Yan, B.H.; Gu, H.Y.

2013-01-01

Highlights: ► The expansion and contraction loss coefficients in rolling motion are analyzed. ► Effects of rolling motion on the expansion and contraction loss coefficients are different. ► The spanwise and transverse additional forces contribute slightly to the local loss. ► The oscillations of loss coefficients increase as the strengthening of rolling motion. - Abstract: The sudden expansion and sudden contraction loss coefficients in rolling motion are investigated with CFD code FLUENT. The calculation results are validated with experimental and theoretical results in steady state. The effects of rolling motion on the expansion and contraction loss coefficients are different. The effects of spanwise and transverse additional forces on the expansion and contraction loss coefficients are weak. The effect of velocity oscillation on the contraction loss coefficient is more significant than that on the expansion loss coefficient. The oscillation of local loss coefficient also becomes more and more irregular as the strengthening of rolling motion

Negative thermal expansion materials: technological key for control of thermal expansion

OpenAIRE

Koshi Takenaka

2012-01-01

Most materials expand upon heating. However, although rare, some materials contract upon heating. Such negative thermal expansion (NTE) materials have enormous industrial merit because they can control the thermal expansion of materials. Recent progress in materials research enables us to obtain materials exhibiting negative coefficients of linear thermal expansion over −30 ppm K−1. Such giant NTE is opening a new phase of control of thermal expansion in composites. Specifically examining pra...

Performance Tuning of Fock Matrix and Two-Electron Integral Calculations for NWChem on Leading HPC Platforms

Energy Technology Data Exchange (ETDEWEB)

Shan, Hongzhan; Austin, Brian M.; De Jong, Wibe A.; Oliker, Leonid; Wright, Nicholas J.; Apra, Edoardo

2014-10-01

Attaining performance in the evaluation of two-electron repulsion integrals and constructing the Fock matrix is of considerable importance to the computational chemistry community. Due to its numerical complexity improving the performance behavior across a variety of leading supercomputing platforms is an increasing challenge due to the significant diversity in high-performance computing architectures. In this paper, we present our successful tuning methodology for these important numerical methods on the Cray XE6, the Cray XC30, the IBM BG/Q, as well as the Intel Xeon Phi. Our optimization schemes leverage key architectural features including vectorization and simultaneous multithreading, and results in speedups of up to 2.5x compared with the original implementation.

Following Surgically Assisted Rapid Palatal Expansion, Do Tooth-Borne or Bone-Borne Appliances Provide More Skeletal Expansion and Dental Expansion?

Science.gov (United States)

Hamedi-Sangsari, Adrien; Chinipardaz, Zahra; Carrasco, Lee

2017-10-01

The aim of this study was to compare outcome measurements of skeletal and dental expansion with bone-borne (BB) versus tooth-borne (TB) appliances after surgically assisted rapid palatal expansion (SARPE). This study was performed to provide quantitative measurements that will help the oral surgeon and orthodontist in selecting the appliance with, on average, the greatest amount of skeletal expansion and the least amount of dental expansion. A computerized database search was performed using PubMed, EBSCO, Cochrane, Scopus, Web of Science, and Google Scholar on publications in reputable oral surgery and orthodontic journals. A systematic review and meta-analysis was completed with the predictor variable of expansion appliance (TB vs BB) and outcome measurement of expansion (in millimeters). Of 487 articles retrieved from the 6 databases, 5 articles were included, 4 with cone-beam computed tomographic (CBCT) data and 1 with non-CBCT 3-dimensional cast data. There was a significant difference in skeletal expansion (standardized mean difference [SMD], 0.92; 95% confidence interval [CI], 0.54-1.30; P appliances. However, there was no significant difference in dental expansion (SMD, 0.05; 95% CI, -0.24 to 0.34; P = .03). According to the literature, to achieve more effective skeletal expansion and minimize dental expansion after SARPE, a BB appliance should be favored. Copyright © 2017 American Association of Oral and Maxillofacial Surgeons. Published by Elsevier Inc. All rights reserved.

Climate change and sugarcane expansion increase Hantavirus infection risk.

Science.gov (United States)

Prist, Paula Ribeiro; Uriarte, María; Fernandes, Katia; Metzger, Jean Paul

2017-07-01

Hantavirus Cardiopulmonary Syndrome (HCPS) is a disease caused by Hantavirus, which is highly virulent for humans. High temperatures and conversion of native vegetation to agriculture, particularly sugarcane cultivation can alter abundance of rodent generalist species that serve as the principal reservoir host for HCPS, but our understanding of the compound effects of land use and climate on HCPS incidence remains limited, particularly in tropical regions. Here we rely on a Bayesian model to fill this research gap and to predict the effects of sugarcane expansion and expected changes in temperature on Hantavirus infection risk in the state of São Paulo, Brazil. The sugarcane expansion scenario was based on historical data between 2000 and 2010 combined with an agro-environment zoning guideline for the sugar and ethanol industry. Future evolution of temperature anomalies was derived using 32 general circulation models from scenarios RCP4.5 and RCP8.5 (Representative greenhouse gases Concentration Pathways adopted by IPCC). Currently, the state of São Paulo has an average Hantavirus risk of 1.3%, with 6% of the 645 municipalities of the state being classified as high risk (HCPS risk ≥ 5%). Our results indicate that sugarcane expansion alone will increase average HCPS risk to 1.5%, placing 20% more people at HCPS risk. Temperature anomalies alone increase HCPS risk even more (1.6% for RCP4.5 and 1.7%, for RCP8.5), and place 31% and 34% more people at risk. Combined sugarcane and temperature increases led to the same predictions as scenarios that only included temperature. Our results demonstrate that climate change effects are likely to be more severe than those from sugarcane expansion. Forecasting disease is critical for the timely and efficient planning of operational control programs that can address the expected effects of sugarcane expansion and climate change on HCPS infection risk. The predicted spatial location of HCPS infection risks obtained here can be

Climate change and sugarcane expansion increase Hantavirus infection risk.

Directory of Open Access Journals (Sweden)

Paula Ribeiro Prist

2017-07-01

Full Text Available Hantavirus Cardiopulmonary Syndrome (HCPS is a disease caused by Hantavirus, which is highly virulent for humans. High temperatures and conversion of native vegetation to agriculture, particularly sugarcane cultivation can alter abundance of rodent generalist species that serve as the principal reservoir host for HCPS, but our understanding of the compound effects of land use and climate on HCPS incidence remains limited, particularly in tropical regions. Here we rely on a Bayesian model to fill this research gap and to predict the effects of sugarcane expansion and expected changes in temperature on Hantavirus infection risk in the state of São Paulo, Brazil. The sugarcane expansion scenario was based on historical data between 2000 and 2010 combined with an agro-environment zoning guideline for the sugar and ethanol industry. Future evolution of temperature anomalies was derived using 32 general circulation models from scenarios RCP4.5 and RCP8.5 (Representative greenhouse gases Concentration Pathways adopted by IPCC. Currently, the state of São Paulo has an average Hantavirus risk of 1.3%, with 6% of the 645 municipalities of the state being classified as high risk (HCPS risk ≥ 5%. Our results indicate that sugarcane expansion alone will increase average HCPS risk to 1.5%, placing 20% more people at HCPS risk. Temperature anomalies alone increase HCPS risk even more (1.6% for RCP4.5 and 1.7%, for RCP8.5, and place 31% and 34% more people at risk. Combined sugarcane and temperature increases led to the same predictions as scenarios that only included temperature. Our results demonstrate that climate change effects are likely to be more severe than those from sugarcane expansion. Forecasting disease is critical for the timely and efficient planning of operational control programs that can address the expected effects of sugarcane expansion and climate change on HCPS infection risk. The predicted spatial location of HCPS infection risks

Construction of six-quark states from parity eigenfunctions for n-n processes

International Nuclear Information System (INIS)

Stancu, F.; Wilets, L.

1987-01-01

The work presented is to classify and construct six-quark states as totally antisymmetric states of six fermions, each described by orbital, spin, isospin, and color degrees of freedom. A classification scheme is proposed based on parity eigenfunctions. The single-particle hamiltonian is assumed to be reflectionally and axially symmetric and can be obtained, for example, from constrained Hartree-Fock or solition mean field theories. The ultimate aim is to study N-N processes in the context of the (relativistic) soliton bag model

Instability of a planar expansion wave

International Nuclear Information System (INIS)

Velikovich, A.L.; Zalesak, S.T.; Metzler, N.; Wouchuk, J.G.

2005-01-01

An expansion wave is produced when an incident shock wave interacts with a surface separating a fluid from a vacuum. Such an interaction starts the feedout process that transfers perturbations from the rippled inner (rear) to the outer (front) surface of a target in inertial confinement fusion. Being essentially a standing sonic wave superimposed on a centered expansion wave, a rippled expansion wave in an ideal gas, like a rippled shock wave, typically produces decaying oscillations of all fluid variables. Its behavior, however, is different at large and small values of the adiabatic exponent γ. At γ>3, the mass modulation amplitude δm in a rippled expansion wave exhibits a power-law growth with time ∝t β , where β=(γ-3)/(γ-1). This is the only example of a hydrodynamic instability whose law of growth, dependent on the equation of state, is expressed in a closed analytical form. The growth is shown to be driven by a physical mechanism similar to that of a classical Richtmyer-Meshkov instability. In the opposite extreme γ-1 -1/2 , and then starts to decrease. The mechanism driving the growth is the same as that of Vishniac's instability of a blast wave in a gas with low γ. Exact analytical expressions for the growth rates are derived for both cases and favorably compared to hydrodynamic simulation results

Stepwise expansion of the bacteriophage ϕ6 procapsid: possible packaging intermediates.

Science.gov (United States)

Nemecek, Daniel; Cheng, Naiqian; Qiao, Jian; Mindich, Leonard; Steven, Alasdair C; Heymann, J Bernard

2011-11-25

The initial assembly product of bacteriophage ϕ6, the procapsid, undergoes major structural transformation during the sequential packaging of its three segments of single-stranded RNA. The procapsid, a compact icosahedrally symmetric particle with deeply recessed vertices, expands to the spherical mature capsid, increasing the volume available to accommodate the genome by 2.5-fold. It has been proposed that expansion and packaging are linked, with each stage in expansion presenting a binding site for a particular RNA segment. To investigate procapsid transformability, we induced expansion by acidification, heating, and elevated salt concentration. Cryo-electron microscopy reconstructions after all three treatments yielded the same partially expanded particle. Analysis by cryo-electron tomography showed that all vertices of a given capsid were either in a compact or an expanded state, indicating a highly cooperative transition. To benchmark the mature capsid, we analyzed filled (in vivo packaged) capsids. When these particles were induced to release their RNA, they reverted to the same intermediate state as expanded procapsids (intermediate 1) or to a second, further expanded state (intermediate 2). This partial reversibility of expansion suggests that the mature spherical capsid conformation is obtained only when sufficient outward pressure is exerted by packaged RNA. The observation of two intermediates is consistent with the proposed three-step packaging process. The model is further supported by the observation that a mutant capable of packaging the second RNA segment without previously packaging the first segment has enhanced susceptibility for switching spontaneously from the procapsid to the first intermediate state. Published by Elsevier Ltd.

Decenal plan of electric energy expansion - 2006-2015

International Nuclear Information System (INIS)

2005-01-01

This report is divided into seven chapters and presents: 1) Introduction - a brief description of the institutional context of the study and the decenal planning role in this context; 2) electric power market - the evolution of market and economy conjuncture of electric power and the basic premises for the market projections, including the considered macroeconomic scenery description; 3) electric power generation - considered premises, methodology and criteria for the formulation and adjustment of generation expansion alternatives of electric power; 4) electric power transmission - main aspects which guided the evolution of the interlinked system reference configuration in the decenal period and a description of the main result of transmission system expansion analysis, consolidated by SIN geoelectric region and by each state of these regions; 5) socioenvironmental analysis - adopted methodology and the results of the socioenvironmental analysis for the foreseen business in the decenal horizon; 6) expansion indicators of the electric system - synthesizes the main indicators referring to the decenal period as far the market evolution, generation expansion and transmission is concerned; 7)bibliographic references

Decenal plan of electric energy expansion - 2006-2015

International Nuclear Information System (INIS)

2006-01-01

This report is divided into seven chapters and presents: 1) Introduction - a brief description of the institutional context of the study and the decenal planning role in this context; 2) electric power market - the evolution of market and economy conjuncture of electric power and the basic premises for the market projections, including the considered macroeconomic scenery description; 3) electric power generation - considered premises, methodology and criteria for the formulation and adjustment of generation expansion alternatives of electric power; 4) electric power transmission - main aspects which guided the evolution of the interlinked system reference configuration in the decenal period and a description of the main result of transmission system expansion analysis, consolidated by SIN geoelectric region and by each state of these regions; 5) socioenvironmental analysis - adopted methodology and the results of the socioenvironmental analysis for the foreseen business in the decenal horizon; 6) expansion indicators of the electric system - synthesizes the main indicators referring to the decenal period as far the market evolution, generation expansion and transmission is concerned; 7)bibliographic references

Estimates for the parameters of the heavy quark expansion

Energy Technology Data Exchange (ETDEWEB)

Heinonen, Johannes; Mannel, Thomas [Universitaet Siegen (Germany)

2015-07-01

We give improved estimates for the non-perturbative parameters appearing in the heavy quark expansion for inclusive decays. While the parameters appearing in low orders of this expansion can be extracted from data, the number of parameters in higher orders proliferates strongly, making a determination of these parameters from data impossible. Thus, one has to rely on theoretical estimates which may be obtained from an insertion of intermediate states. We refine this method and attempt to estimate the uncertainties of this approach.

77 FR 48169 - The Information Technology Agreement: Advice and Information on the Proposed Expansion: Part 1...

Science.gov (United States)

2012-08-13

... Information Technology Agreement: Advice and Information on the Proposed Expansion: Part 1; The Information Technology Agreement: Advice and Information on the Proposed Expansion: Part 2 AGENCY: United States... Technology Agreement: Advice and Information on the Proposed Expansion: Part 1, and investigation No. 332-536...

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

International Nuclear Information System (INIS)

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

2015-01-01

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

Efficient determination of the Markovian time-evolution towards a steady-state of a complex open quantum system

Science.gov (United States)

Jonsson, Thorsteinn H.; Manolescu, Andrei; Goan, Hsi-Sheng; Abdullah, Nzar Rauf; Sitek, Anna; Tang, Chi-Shung; Gudmundsson, Vidar

2017-11-01

Master equations are commonly used to describe time evolution of open systems. We introduce a general computationally efficient method for calculating a Markovian solution of the Nakajima-Zwanzig generalized master equation. We do so for a time-dependent transport of interacting electrons through a complex nano scale system in a photon cavity. The central system, described by 120 many-body states in a Fock space, is weakly coupled to the external leads. The efficiency of the approach allows us to place the bias window defined by the external leads high into the many-body spectrum of the cavity photon-dressed states of the central system revealing a cascade of intermediate transitions as the system relaxes to a steady state. The very diverse relaxation times present in the open system, reflecting radiative or non-radiative transitions, require information about the time evolution through many orders of magnitude. In our approach, the generalized master equation is mapped from a many-body Fock space of states to a Liouville space of transitions. We show that this results in a linear equation which is solved exactly through an eigenvalue analysis, which supplies information on the steady state and the time evolution of the system.

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.)

Refugee Resettlement Patterns and State-Level Health Care Insurance Access in the United States.

Science.gov (United States)

Agrawal, Pooja; Venkatesh, Arjun Krishna

2016-04-01

We sought to evaluate the relationship between state-level implementation of the Patient Protection and Affordable Care Act (ACA) and resettlement patterns among refugees. We linked federal refugee resettlement data to ACA expansion data and found that refugee resettlement rates are not significantly different according to state-level insurance expansion or cost. Forty percent of refugees have resettled to states without Medicaid expansion. The wide state-level variability in implementation of the ACA should be considered by federal agencies seeking to optimize access to health insurance coverage among refugees who have resettled to the United States.

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)

Förster resonance energy transfer, absorption and emission spectra in multichromophoric systems. II. Hybrid cumulant expansion.

Science.gov (United States)

Ma, Jian; Moix, Jeremy; Cao, Jianshu

2015-03-07

We develop a hybrid cumulant expansion method to account for the system-bath entanglement in the emission spectrum in the multi-chromophoric Förster transfer rate. In traditional perturbative treatments, the emission spectrum is usually expanded with respect to the system-bath coupling term in both real and imaginary time. This perturbative treatment gives a reliable absorption spectrum, where the bath is Gaussian and only the real-time expansion is involved. For the emission spectrum, the initial state is an entangled state of the system plus bath. Traditional perturbative methods are problematic when the excitations are delocalized and the energy gap is larger than the thermal energy, since the second-order expansion cannot predict the displacement of the bath. In the present method, the real-time dynamics is carried out by using the 2nd-order cumulant expansion method, while the displacement of the bath is treated more accurately by utilizing the exact reduced density matrix of the system. In a sense, the hybrid cumulant expansion is based on a generalized version of linear response theory with entangled initial states.

Asymptotic expansions of Mathieu functions in wave mechanics

International Nuclear Information System (INIS)

Hunter, G.; Kuriyan, M.

1976-01-01

Solutions of the radial Schroedinger equation containing a polarization potential r -4 are expanded in a form appropriate for large values of r. These expansions of the Mathieu functions are used in association with the numerical solution of the Schroedinger equation to impose the asymptotic boundary condition in the case of bound states, and to extract phase shifts in the case of scattering states

Glass transition and thermal expansivity of polystyrene thin films

International Nuclear Information System (INIS)

Inoue, R.; Kanaya, T.; Miyazaki, T.; Nishida, K.; Tsukushi, I.; Shibata, K.

2006-01-01

We have studied glass transition temperature and thermal expansivity of polystyrene thin films supported on silicon substrate using X-ray reflectivity and inelastic neutron scattering techniques. In annealing experiments, we have found that the reported apparent negative expansivity of polymer thin films is caused by unrelaxed structure due to insufficient annealing. Using well-annealed films, we have evaluated glass transition temperature T g and thermal expansivity as a function of film thickness. The glass transition temperature decreases with film thickness and is constant below about 10 nm, suggesting the surface glass transition temperature of 355 K, which is lower than that in bulk. We have also found that the thermal expansivity in the glassy state decreases with film thickness even after annealing. The decrease has been attributed to hardening of harmonic force constant arising from chain confinement in a thin film. This idea has been confirmed in the inelastic neutron scattering measurements

Glass transition and thermal expansivity of polystyrene thin films

Energy Technology Data Exchange (ETDEWEB)

Inoue, R. [Institute for Chemical Research, Kyoto University, Uji, Kyoto-fu 611-0011 (Japan); Kanaya, T. [Institute for Chemical Research, Kyoto University, Uji, Kyoto-fu 611-0011 (Japan)]. E-mail: kanaya@scl.kyoto-u.ac.jp; Miyazaki, T. [Nitto Denko Corporation, 1-1-2 Shimohozumi, Ibaraki, Osaka-fu 567-8680 (Japan); Nishida, K. [Institute for Chemical Research, Kyoto University, Uji, Kyoto-fu 611-0011 (Japan); Tsukushi, I. [Chiba Institute of Technology, Narashino, Chiba-ken 275-0023 (Japan); Shibata, K. [Japan Atomic Energy Research Institute, Tokai, Ibaraki-ken 319-1195 (Japan)

2006-12-20

We have studied glass transition temperature and thermal expansivity of polystyrene thin films supported on silicon substrate using X-ray reflectivity and inelastic neutron scattering techniques. In annealing experiments, we have found that the reported apparent negative expansivity of polymer thin films is caused by unrelaxed structure due to insufficient annealing. Using well-annealed films, we have evaluated glass transition temperature T {sub g} and thermal expansivity as a function of film thickness. The glass transition temperature decreases with film thickness and is constant below about 10 nm, suggesting the surface glass transition temperature of 355 K, which is lower than that in bulk. We have also found that the thermal expansivity in the glassy state decreases with film thickness even after annealing. The decrease has been attributed to hardening of harmonic force constant arising from chain confinement in a thin film. This idea has been confirmed in the inelastic neutron scattering measurements.

Theoretical description of the 2A/double prime/ and 2A/prime/ states of the peroxyformyl radical. [for air pollution and Mars atmospheric studies

Science.gov (United States)

Winter, N. W.; Goddard, W. A., III; Bender, C. F.

1975-01-01

Simple orbital ideas are used to describe the lowest two states of the peroxyformyl radical, and ab initio Hartree-Fock calculations in these states are reported. It is found that both states may be formed exothermically by association of O2 and HCO in their ground states; however, the excited state may decompose readily to OH and CO2. The possible role of such processes in oxidation of aldelydes is discussed.

Extended Lagrangian Excited State Molecular Dynamics.

Science.gov (United States)

Bjorgaard, J A; Sheppard, D; Tretiak, S; Niklasson, A M N

2018-02-13

An extended Lagrangian framework for excited state molecular dynamics (XL-ESMD) using time-dependent self-consistent field theory is proposed. The formulation is a generalization of the extended Lagrangian formulations for ground state Born-Oppenheimer molecular dynamics [Phys. Rev. Lett. 2008 100, 123004]. The theory is implemented, demonstrated, and evaluated using a time-dependent semiempirical model, though it should be generally applicable to ab initio theory. The simulations show enhanced energy stability and a significantly reduced computational cost associated with the iterative solutions of both the ground state and the electronically excited states. Relaxed convergence criteria can therefore be used both for the self-consistent ground state optimization and for the iterative subspace diagonalization of the random phase approximation matrix used to calculate the excited state transitions. The XL-ESMD approach is expected to enable numerically efficient excited state molecular dynamics for such methods as time-dependent Hartree-Fock (TD-HF), Configuration Interactions Singles (CIS), and time-dependent density functional theory (TD-DFT).

Dimensional and correlation effects of charged excitons in low-dimensional semiconductors

Energy Technology Data Exchange (ETDEWEB)

Roennow, Troels F; Pedersen, Thomas G [Department of Physics and Nanotechnology, Aalborg University, Skjernvej 4A, 9220 Aalborg Oest (Denmark); Cornean, Horia D, E-mail: tfr@nanophysics.d [Department of Mathematical Sciences, Aalborg University, Frederik Bajers Vej 7G, 9220 Aalborg (Denmark)

2010-11-26

In this paper, we investigate the existence of bound trion states in fractional dimensional nanostructures, in terms of variational calculus. We start with trial states, then we refine the result with the help of the Hartree-Fock approximation and finally we use a partial basis expansion. We show that Hartree-Fock significantly underestimates the trion binding energy and that the correlation energy is comparable with the trion binding energy. Furthermore we calculate the binding energies of positive and negative trions restricted to a large subspace of functions, which we expect to span the low-lying eigenstates of the full Hamiltonian. We find that the difference between the positive and negative trion binding energies varies very little for the electron-hole mass fractions m{sub e}/m{sub h} = {sigma} in [0.8; 1.0] and that the difference between the positive and negative trion energies grows as the dimension decreases. Finally, we compare a cylindrical effective-mass model of a typical carbon nanotube, with a fractional dimensional model with D = 1.71. We find very good agreement between the trion binding energies predicted by the two models.

Dimensional and correlation effects of charged excitons in low-dimensional semiconductors

International Nuclear Information System (INIS)

Roennow, Troels F; Pedersen, Thomas G; Cornean, Horia D

2010-01-01

In this paper, we investigate the existence of bound trion states in fractional dimensional nanostructures, in terms of variational calculus. We start with trial states, then we refine the result with the help of the Hartree-Fock approximation and finally we use a partial basis expansion. We show that Hartree-Fock significantly underestimates the trion binding energy and that the correlation energy is comparable with the trion binding energy. Furthermore we calculate the binding energies of positive and negative trions restricted to a large subspace of functions, which we expect to span the low-lying eigenstates of the full Hamiltonian. We find that the difference between the positive and negative trion binding energies varies very little for the electron-hole mass fractions m e /m h = σ in [0.8; 1.0] and that the difference between the positive and negative trion energies grows as the dimension decreases. Finally, we compare a cylindrical effective-mass model of a typical carbon nanotube, with a fractional dimensional model with D = 1.71. We find very good agreement between the trion binding energies predicted by the two models.

Improved Dyson series expansion for steady-state quantum transport beyond the weak coupling limit: Divergences and resolution

International Nuclear Information System (INIS)

Thingna, Juzar; Zhou, Hangbo; Wang, Jian-Sheng

2014-01-01

We present a general theory to calculate the steady-state heat and electronic currents for nonlinear systems using a perturbative expansion in the system-bath coupling. We explicitly demonstrate that using the truncated Dyson-series leads to divergences in the steady-state limit, thus making it impossible to be used for actual applications. In order to resolve the divergences, we propose a unique choice of initial condition for the reduced density matrix, which removes the divergences at each order. Our approach not only allows us to use the truncated Dyson-series, with a reasonable choice of initial condition, but also gives the expected result that the steady-state solutions should be independent of initial preparations. Using our improved Dyson series we evaluate the heat and electronic currents up to fourth-order in system-bath coupling, a considerable improvement over the standard quantum master equation techniques. We then numerically corroborate our theory for archetypal settings of linear systems using the exact nonequilibrium Green's function approach. Finally, to demonstrate the advantage of our approach, we deal with the nonlinear spin-boson model to evaluate heat current up to fourth-order and find signatures of cotunnelling process

Impact of Medicaid Expansion on Cardiac Surgery Volume and Outcomes.

Science.gov (United States)

Charles, Eric J; Johnston, Lily E; Herbert, Morley A; Mehaffey, J Hunter; Yount, Kenan W; Likosky, Donald S; Theurer, Patricia F; Fonner, Clifford E; Rich, Jeffrey B; Speir, Alan M; Ailawadi, Gorav; Prager, Richard L; Kron, Irving L

2017-10-01

Thirty-one states approved Medicaid expansion after implementation of the Affordable Care Act. The objective of this study was to evaluate the effect of Medicaid expansion on cardiac surgery volume and outcomes comparing one state that expanded to one that did not. Data from the Virginia (nonexpansion state) Cardiac Services Quality Initiative and the Michigan (expanded Medicaid, April 2014) Society of Thoracic and Cardiovascular Surgeons Quality Collaborative were analyzed to identify uninsured and Medicaid patients undergoing coronary bypass graft or valve operations, or both. Demographics, operative details, predicted risk scores, and morbidity and mortality rates, stratified by state and compared across era (preexpansion: 18 months before vs postexpansion: 18 months after), were analyzed. In Virginia, there were no differences in volume between eras, whereas in Michigan, there was a significant increase in Medicaid volume (54.4% [558 of 1,026] vs 84.1% [954 of 1,135], p Medicaid patients, there were no differences in predicted risk of morbidity or mortality or postoperative major morbidities. In Michigan Medicaid patients, a significant decrease in predicted risk of morbidity or mortality (11.9% [8.1% to 20.0%] vs 11.1% [7.7% to 17.9%], p = 0.02) and morbidities (18.3% [102 of 558] vs 13.2% [126 of 954], p = 0.008) was identified. Postexpansion was associated with a decreased risk-adjusted rate of major morbidity (odds ratio, 0.69; 95% confidence interval, 0.51 to 0.91; p = 0.01) in Michigan Medicaid patients. Medicaid expansion was associated with fewer uninsured cardiac surgery patients and improved predicted risk scores and morbidity rates. In addition to improving health care financing, Medicaid expansion may positively affect patient care and outcomes. Copyright © 2017 The Society of Thoracic Surgeons. Published by Elsevier Inc. All rights reserved.

How Medicaid Expansion Affected Out-of-Pocket Health Care Spending for Low-Income Families.

Science.gov (United States)

Glied, Sherry; Chakraborty, Ougni; Russo, Therese

2017-08-01

ISSUE. Prior research shows that low-income residents of states that expanded Medicaid under the Affordable Care Act are less likely to experience financial barriers to health care access, but the impact on out-of-pocket spending has not yet been measured. GOAL. Assess how the Medicaid expansion affected out-of-pocket health care spending for low-income families compared to those in states that did not expand and consider whether effects differed in states that expanded under conventional Medicaid rules vs. waiver programs. METHODS. Analysis of the Consumer Expenditure Survey 2010–2015. KEY FINDINGS AND CONCLUSIONS. Compared to families in nonexpansion states, low-income families in states that did expand Medicaid saved an average of $382 in annual spending on health care. In these states, low-income families were less like to report any out-of-pocket spending on insurance premiums or medical care than were similar families in nonexpansion states. For families that did have some out-of-pocket spending, spending levels were lower in states that expanded Medicaid. Low-income families in Medicaid expansion states were also much less likely to have catastrophically high spending levels. The form of coverage expansion — conventional Medicaid or waiver rules — did not have a statistically significant effect on these outcomes.

Heat capacity and thermal expansion of the itinerant helimagnet MnSi.

Science.gov (United States)

Stishov, S M; Petrova, A E; Khasanov, S; Kh Panova, G; Shikov, A A; Lashley, J C; Wu, D; Lograsso, T A

2008-06-11

The heat capacity and thermal expansion of a high quality single crystal of MnSi were measured at ambient pressure at zero and high magnetic fields. The calculated magnetic entropy change in the temperature range 0-30 K is less than 0.1R, a low value that emphasizes the itinerant nature of magnetism in MnSi. A linear temperature term dominates the thermal expansion coefficient in the range 30-150 K, which correlates with an enhancement of the linear electronic term in the heat capacity. A surprising similarity among the variations of the heat capacity, thermal expansion coefficient and temperature derivative of the resistivity is observed through the phase transition in MnSi. Specific forms of the heat capacity, thermal expansion coefficient and temperature derivative of resistivity at the phase transition to a helical magnetic state near 29 K are interpreted as the combination of sharp first-order features and broad peaks or shallow valleys of as yet unknown origin. The appearance of these broad satellites probably hints at a frustrated magnetic state slightly above the transition temperature in MnSi.

12 CFR 34.84 - Future bank expansion.

Science.gov (United States)

2010-01-01

..., the bank shall state, by resolution of the board of directors or an appropriately authorized bank... 12 Banks and Banking 1 2010-01-01 2010-01-01 false Future bank expansion. 34.84 Section 34.84 Banks and Banking COMPTROLLER OF THE CURRENCY, DEPARTMENT OF THE TREASURY REAL ESTATE LENDING AND...

Fock representations of the superalgebra sl(n+1 vertical bar m), its quantum analogue Uq[sl(n+1 vertical bar m)] and related quantum statistics

International Nuclear Information System (INIS)

Palev, T.D.; Stoilova, N.I.; Jeugt, J. van der

1999-12-01

Fock space representations of the Lie superalgebra sl(n + 1 vertical bar m) and of its quantum analogue U q [sl(n + 1 vertical bar m)] are written down. The results are based on a description of these superalgebras via creation and annihilation operators. The properties of the underlying statistics are briefly discussed. (author)

Quantum states and the Hadamard form. III. Constraints in cosmological space-times

International Nuclear Information System (INIS)

Najmi, A.; Ottewill, A.C.

1985-01-01

We examine the constraints on the construction of Fock spaces for scalar fields in spatially flat Robertson-Walker space-times imposed by requiring that the vacuum state of the theory have a two-point function possessing the Hadamard singularity structure required by standard renormalization theory. It is shown that any such vacuum state must be a second-order adiabatic vacuum. We discuss the global requirements on the two-point function for it to possess the Hadamard form at all times if it possesses it at one time

A direct method to transform between expansions in the configuration state function and Slater determinant bases

International Nuclear Information System (INIS)

Olsen, Jeppe

2014-01-01

A novel algorithm is introduced for the transformation of wave functions between the bases of Slater determinants (SD) and configuration state functions (CSF) in the genealogical coupling scheme. By modifying the expansion coefficients as each electron is spin-coupled, rather than performing a single many-electron transformation, the large transformation matrix that plagues previous approaches is avoided and the required number of operations is drastically reduced. As an example of the efficiency of the algorithm, the transformation for a configuration with 30 unpaired electrons and singlet spin is discussed. For this case, the 10 × 10 6 coefficients in the CSF basis is obtained from the 150 × 10 6 coefficients in the SD basis in 1 min, which should be compared with the seven years that the previously employed method is estimated to require

Inequivalent coherent state representations in group field theory

Science.gov (United States)

Kegeles, Alexander; Oriti, Daniele; Tomlin, Casey

2018-06-01

In this paper we propose an algebraic formulation of group field theory and consider non-Fock representations based on coherent states. We show that we can construct representations with an infinite number of degrees of freedom on compact manifolds. We also show that these representations break translation symmetry. Since such representations can be regarded as quantum gravitational systems with an infinite number of fundamental pre-geometric building blocks, they may be more suitable for the description of effective geometrical phases of the theory.

A study on the multiple solutions of the Martree-Fock-Roothaan equation for closed shell systems

International Nuclear Information System (INIS)

Malbouisson, L.A.C.

1985-01-01

An analysis of the multiple solutions of the Hartree-Fock-Roothaan equation for closed shell systems is done. The meaning of these solutions is discussed as self-consistent solutions of the pseudo-eingen-value equation and a general method for obtaining them is proposed. It is developed a criterion of stability for classifying the solutions depending on the type of the extremum point of the electronic energy function that the solution represent. It is also shown the existence of a correspondence between the multiple solutions and the several ordering rules that can be introduced for the usual iterative procedure of resolution of the equation. All the analysis and procedures developed are applied to the systems LiH, BH, Be and He. (author) [pt

Dirac-Fock calculation of oscillator strengths and lifetimes of levels for ions of potassium isoelectronic series

International Nuclear Information System (INIS)

Zilitis, V.A.

1989-01-01

Oscillator forces, f, of 4s-4p, 4p-5s, 3d-4p and 3d-4f transitions for 13 terms of the potassium isoelectric line (from K to U 73+ ) are calculated by the Dirac-Fock method. Nonmonotonous change in values f along the isoelectric line is detected in some cases. Radiation life times of levels 4p 1/2 , 4p 3/2 and 5s 1/2 are also calculated. Similar values, which can be approximated by formula τ≅ 5x10 -8 Z ef -3 .3 , where Z ef - the effective charge, are obtained for life times of these levels. Values obtained for f and τ are compared with data of other authors

Negative thermal expansion materials

International Nuclear Information System (INIS)

Evans, J.S.O.

1997-01-01

The recent discovery of negative thermal expansion over an unprecedented temperature range in ZrW 2 O 8 (which contracts continuously on warming from below 2 K to above 1000 K) has stimulated considerable interest in this unusual phenomenon. Negative and low thermal expansion materials have a number of important potential uses in ceramic, optical and electronic applications. We have now found negative thermal expansion in a large new family of materials with the general formula A 2 (MO 4 ) 3 . Chemical substitution dramatically influences the thermal expansion properties of these materials allowing the production of ceramics with negative, positive or zero coefficients of thermal expansion, with the potential to control other important materials properties such as refractive index and dielectric constant. The mechanism of negative thermal expansion and the phase transitions exhibited by this important new class of low-expansion materials will be discussed. (orig.)

A description of the location and structure of the essential spectrum of a model operator in a subspace of a Fock space

Energy Technology Data Exchange (ETDEWEB)

Yodgorov, G R [Navoi State Pedagogical Institute, Navoi (Uzbekistan); Ismail, F [Universiti Putra Malaysia, Selangor (Malaysia); Muminov, Z I [Malaysia – Japan International Institute of Technology, Kuala Lumpur (Malaysia)

2014-12-31

We consider a certain model operator acting in a subspace of a fermionic Fock space. We obtain an analogue of Faddeev's equation. We describe the location of the essential spectrum of the operator under consideration and show that the essential spectrum consists of the union of at most four segments. Bibliography: 19 titles.

Expansion on stromal cells preserves the undifferentiated state of human hematopoietic stem cells despite compromised reconstitution ability.

Science.gov (United States)

Magnusson, Mattias; Sierra, Maria I; Sasidharan, Rajkumar; Prashad, Sacha L; Romero, Melissa; Saarikoski, Pamela; Van Handel, Ben; Huang, Andy; Li, Xinmin; Mikkola, Hanna K A

2013-01-01

Lack of HLA-matched hematopoietic stem cells (HSC) limits the number of patients with life-threatening blood disorders that can be treated by HSC transplantation. So far, insufficient understanding of the regulatory mechanisms governing human HSC has precluded the development of effective protocols for culturing HSC for therapeutic use and molecular studies. We defined a culture system using OP9M2 mesenchymal stem cell (MSC) stroma that protects human hematopoietic stem/progenitor cells (HSPC) from differentiation and apoptosis. In addition, it facilitates a dramatic expansion of multipotent progenitors that retain the immunophenotype (CD34+CD38-CD90+) characteristic of human HSPC and proliferative potential over several weeks in culture. In contrast, transplantable HSC could be maintained, but not significantly expanded, during 2-week culture. Temporal analysis of the transcriptome of the ex vivo expanded CD34+CD38-CD90+ cells documented remarkable stability of most transcriptional regulators known to govern the undifferentiated HSC state. Nevertheless, it revealed dynamic fluctuations in transcriptional programs that associate with HSC behavior and may compromise HSC function, such as dysregulation of PBX1 regulated genetic networks. This culture system serves now as a platform for modeling human multilineage hematopoietic stem/progenitor cell hierarchy and studying the complex regulation of HSC identity and function required for successful ex vivo expansion of transplantable HSC.

Expansion on stromal cells preserves the undifferentiated state of human hematopoietic stem cells despite compromised reconstitution ability.

Directory of Open Access Journals (Sweden)

Mattias Magnusson

Full Text Available Lack of HLA-matched hematopoietic stem cells (HSC limits the number of patients with life-threatening blood disorders that can be treated by HSC transplantation. So far, insufficient understanding of the regulatory mechanisms governing human HSC has precluded the development of effective protocols for culturing HSC for therapeutic use and molecular studies. We defined a culture system using OP9M2 mesenchymal stem cell (MSC stroma that protects human hematopoietic stem/progenitor cells (HSPC from differentiation and apoptosis. In addition, it facilitates a dramatic expansion of multipotent progenitors that retain the immunophenotype (CD34+CD38-CD90+ characteristic of human HSPC and proliferative potential over several weeks in culture. In contrast, transplantable HSC could be maintained, but not significantly expanded, during 2-week culture. Temporal analysis of the transcriptome of the ex vivo expanded CD34+CD38-CD90+ cells documented remarkable stability of most transcriptional regulators known to govern the undifferentiated HSC state. Nevertheless, it revealed dynamic fluctuations in transcriptional programs that associate with HSC behavior and may compromise HSC function, such as dysregulation of PBX1 regulated genetic networks. This culture system serves now as a platform for modeling human multilineage hematopoietic stem/progenitor cell hierarchy and studying the complex regulation of HSC identity and function required for successful ex vivo expansion of transplantable HSC.

Thermal expansion of crystals of the N2 type

International Nuclear Information System (INIS)

Tolkachev, A.M.; Manzhelii, V.G.; Azarenkov, V.P.; Jezowski, A.; Kosobutskaya, E.A.

1981-01-01

Linear expansion coefficients of low temperature crystals with linear molecules and Pa3 lattice N 2 (2-21 K), CO(2-28 K), CO 2 (2-25 K), N 2 O(2-90 K) were measured. A version of the law of corresponding states to describe the translational component of the thermal expansion of the substances studied and other low temperature crystals with close-packed lattices is proposed. In the thermal properties of crystals consisting of molecules without inversion centre, we have found anomalies interpreted as the evidence of a partial dipole ordering. (orig.)

Negative thermal expansion materials: technological key for control of thermal expansion.

Science.gov (United States)

Takenaka, Koshi

2012-02-01

Most materials expand upon heating. However, although rare, some materials contract upon heating. Such negative thermal expansion (NTE) materials have enormous industrial merit because they can control the thermal expansion of materials. Recent progress in materials research enables us to obtain materials exhibiting negative coefficients of linear thermal expansion over -30 ppm K -1 . Such giant NTE is opening a new phase of control of thermal expansion in composites. Specifically examining practical aspects, this review briefly summarizes materials and mechanisms of NTE as well as composites containing NTE materials, based mainly on activities of the last decade.

Negative thermal expansion materials: technological key for control of thermal expansion

Directory of Open Access Journals (Sweden)

Koshi Takenaka

2012-01-01

Full Text Available Most materials expand upon heating. However, although rare, some materials contract upon heating. Such negative thermal expansion (NTE materials have enormous industrial merit because they can control the thermal expansion of materials. Recent progress in materials research enables us to obtain materials exhibiting negative coefficients of linear thermal expansion over −30 ppm K−1. Such giant NTE is opening a new phase of control of thermal expansion in composites. Specifically examining practical aspects, this review briefly summarizes materials and mechanisms of NTE as well as composites containing NTE materials, based mainly on activities of the last decade.

Negative thermal expansion materials: technological key for control of thermal expansion

International Nuclear Information System (INIS)

Takenaka, Koshi

2012-01-01

Most materials expand upon heating. However, although rare, some materials contract upon heating. Such negative thermal expansion (NTE) materials have enormous industrial merit because they can control the thermal expansion of materials. Recent progress in materials research enables us to obtain materials exhibiting negative coefficients of linear thermal expansion over −30 ppm K −1 . Such giant NTE is opening a new phase of control of thermal expansion in composites. Specifically examining practical aspects, this review briefly summarizes materials and mechanisms of NTE as well as composites containing NTE materials, based mainly on activities of the last decade. (topical review)

Violation of self-similarity in the expansion of a one-dimensional Bose gas

International Nuclear Information System (INIS)

Pedri, P.; Santos, L.; Oehberg, P.; Stringari, S.

2003-01-01

The expansion of a one-dimensional Bose gas after releasing its initial harmonic confinement is investigated employing the Lieb-Liniger equation of state within the local-density approximation. We show that during the expansion the density profile of the gas does not follow a self-similar solution, as one would expect from a simple scaling ansatz. We carry out a variational calculation, which recovers the numerical results for the expansion, the equilibrium properties of the density profile, and the frequency of the lowest compressional mode. The variational approach allows for the analysis of the expansion in all interaction regimes between the mean-field and the Tonks-Girardeau limits, and in particular shows the range of parameters for which the expansion violates self-similarity

Shape memory effects, thermal expansion and B19' martensite texture in titanium nickelide

International Nuclear Information System (INIS)

Zel'dovich, V.I.; Sobyanina, G.A.; Rinkevich, O.S.; Gundyrev, V.M.

1996-01-01

The influence of plastic deformation by tension and cold rolling on shape memory effect, reverse shape memory effect, thermal expansion and texture state of martensite in titanium nickelide is under study. The relationship of thermal expansion coefficient to the value of strain during direct and reverse shape memory effect is established

Exotic superconducting states in the extended attractive Hubbard model.

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Nayak, Swagatam; Kumar, Sanjeev

2018-04-04

We show that the extended attractive Hubbard model on a square lattice allows for a variety of superconducting phases, including exotic mixed-symmetry phases with [Formula: see text] and [Formula: see text] symmetries, and a novel [Formula: see text] state. The calculations are performed within the Hartree-Fock Bardeen-Cooper-Schrieffer framework. The ground states of the mean-field Hamiltonian are obtained via a minimization scheme that relaxes the symmetry constraints on the superconducting solutions, hence allowing for a mixing of s-, p- and d-wave order parameters. The results are obtained within the assumption of uniform-density states. Our results show that extended attractive Hubbard model can serve as an effective model for investigating properties of exotic superconductors.

Efficient theory of dipolar recoupling in solid-state nuclear magnetic resonance of rotating solids using Floquet-Magnus expansion: application on BABA and C7 radiofrequency pulse sequences.

Science.gov (United States)

Mananga, Eugene S; Reid, Alicia E; Charpentier, Thibault

2012-02-01

This article describes the use of an alternative expansion scheme called Floquet-Magnus expansion (FME) to study the dynamics of spin system in solid-state NMR. The main tool used to describe the effect of time-dependent interactions in NMR is the average Hamiltonian theory (AHT). However, some NMR experiments, such as sample rotation and pulse crafting, seem to be more conveniently described using the Floquet theory (FT). Here, we present the first report highlighting the basics of the Floquet-Magnus expansion (FME) scheme and hint at its application on recoupling sequences that excite more efficiently double-quantum coherences, namely BABA and C7 radiofrequency pulse sequences. The use of Λ(n)(t) functions available only in the FME scheme, allows the comparison of the efficiency of BABA and C7 sequences. Copyright © 2011 Elsevier Inc. All rights reserved.

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

Energy Technology Data Exchange (ETDEWEB)

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

2015-09-14

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

Thermal expansion of coking coals

Energy Technology Data Exchange (ETDEWEB)

Orlik, M.; Klimek, J. (Vyzkumny a Zkusebni Ustav Nova Hut, Ostrava (Czechoslovakia))

1992-12-01

Analyzes expansion of coal mixtures in coke ovens during coking. Methods for measuring coal expansion on both a laboratory and pilot plant scale are comparatively evaluated. The method, developed, tested and patented in Poland by the Institute for Chemical Coal Processing in Zabrze (Polish standard PN-73/G-04522), is discussed. A laboratory device developed by the Institute for measuring coal expansion is characterized. Expansion of black coal from 10 underground mines in the Ostrava-Karvina coal district and from 9 coal mines in the Upper Silesia basin in Poland is comparatively evaluated. Investigations show that coal expansion reaches a maximum for coal types with a volatile matter ranging from 20 to 25%. With increasing volatile matter in coal, its expansion decreases. Coal expansion increases with increasing swelling index. Coal expansion corresponds with coal dilatation. With increasing coal density its expansion increases. Coal mixtures should be selected in such a way that their expansion does not cause a pressure exceeding 40 MPa. 11 refs.

Weak disorder expansion of the invariant measure for the one-dimensional Anderson model

International Nuclear Information System (INIS)

Bovier, A.; Klein, A.

1988-01-01

We show that the formal perturbation expansion of the invariant measure for the Anderson model in one dimension has singularities at all energies E 0 = 2 cos π(p/q); we derive a modified expansion near these energies that we show to have finite coefficients to all orders. Moreover, we show that the first q - 3 of them coincide with those of the naive expansion, while there is an anomaly in the (q - 2)th term. This also gives a weak disorder expansion for the Liapunov exponent and for the density of states. This generalizes previous results of Kappus and Wegner and of Derrida and Gardner

Virial Expansion Bounds

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Tate, Stephen James

2013-10-01

In the 1960s, the technique of using cluster expansion bounds in order to achieve bounds on the virial expansion was developed by Lebowitz and Penrose (J. Math. Phys. 5:841, 1964) and Ruelle (Statistical Mechanics: Rigorous Results. Benjamin, Elmsford, 1969). This technique is generalised to more recent cluster expansion bounds by Poghosyan and Ueltschi (J. Math. Phys. 50:053509, 2009), which are related to the work of Procacci (J. Stat. Phys. 129:171, 2007) and the tree-graph identity, detailed by Brydges (Phénomènes Critiques, Systèmes Aléatoires, Théories de Jauge. Les Houches 1984, pp. 129-183, 1986). The bounds achieved by Lebowitz and Penrose can also be sharpened by doing the actual optimisation and achieving expressions in terms of the Lambert W-function. The different bound from the cluster expansion shows some improvements for bounds on the convergence of the virial expansion in the case of positive potentials, which are allowed to have a hard core.

The Expansion of Education: A Brazilian Case Study.

Science.gov (United States)