WorldWideScience

Sample records for relativistic self-consistent field

  1. Relativistic four-component multiconfigurational self-consistent-field theory for molecules

    DEFF Research Database (Denmark)

    Jensen, Hans Jørgen Aa; Dyall, Kenneth G.; Saue, Trond

    1996-01-01

    A formalism for relativistic four-component multiconfigurational self-consistent-field calculations on molecules is presented. The formalism parallels a direct second-order restricted-step algorithm developed for nonrelativistic molecular calculations. The presentation here focuses on the differe......A formalism for relativistic four-component multiconfigurational self-consistent-field calculations on molecules is presented. The formalism parallels a direct second-order restricted-step algorithm developed for nonrelativistic molecular calculations. The presentation here focuses...

  2. A direct relativistic four-component multiconfiguration self-consistent-field method for molecules

    DEFF Research Database (Denmark)

    Thyssen, Jørn; Fleig, Timo; Jensen, Hans Jørgen Aagaard

    2008-01-01

    A new direct relativistic four-component Kramers-restricted multiconfiguration self-consistent-field (KR-MCSCF) code for molecules has been implemented. The program is based upon Kramers-paired spinors and a full implementation of the binary double groups (D2h* and subgroups). The underlying...... quaternion algebra for one-electron operators was extended to treat two-electron integrals and density matrices in an efficient and nonredundant way. The iterative procedure is direct with respect to both configurational and spinor variational parameters; this permits the use of large configuration...

  3. Assessment of self-consistent field convergence in spin-dependent relativistic calculations

    Science.gov (United States)

    Nakano, Masahiko; Seino, Junji; Nakai, Hiromi

    2016-07-01

    This Letter assesses the self-consistent field (SCF) convergence behavior in the generalized Hartree-Fock (GHF) method. Four acceleration algorithms were implemented for efficient SCF convergence in the GHF method: the damping algorithm, the conventional direct inversion in the iterative subspace (DIIS), the energy-DIIS (EDIIS), and a combination of DIIS and EDIIS. Four different systems with varying complexity were used to investigate the SCF convergence using these algorithms, ranging from atomic systems to metal complexes. The numerical assessments demonstrated the effectiveness of a combination of DIIS and EDIIS for GHF calculations in comparison with the other discussed algorithms.

  4. Atomic orbital-based cubic response theory for one-, two-, and four-component relativistic self-consistent field models

    Science.gov (United States)

    Bast, Radovan; Thorvaldsen, Andreas J.; Ringholm, Magnus; Ruud, Kenneth

    2009-02-01

    We present the first analytic calculations of the second hyperpolarizability in a relativistic framework. The calculations are made possible by our recent developments of a response theory built on a quasienergy formalism, in which the basis set may be both time and perturbation dependent. The approach is formulated for an arbitrary self-consistent field state in the atomic orbital basis. The implementation consists of a stand-alone code that only requires the unperturbed density in the atomic orbital basis as input, as well as a linear response solver by which we can determine the perturbed density matrices to different orders, at each new order solving equations that have the same structure as the linear response equation. Using these features of our formalism, we extend in this paper our approach to the relativistic domain, utilizing both two- and four-component relativistic wave functions. We apply the formalism to the calculation of the electronic and pure vibrational contributions to the second hyperpolarizability tensor for the hydrogen halides. Our results demonstrate that relativistic effects can be substantial for frequency-dependent second hyperpolarizabilities. Due to changes in the pole structure when going to the relativistic domain, the relativistic corrections to the hyperpolarizabilities are not transferable between different optical processes, except for very low frequencies.

  5. Atomic orbital-based cubic response theory for one-, two-, and four-component relativistic self-consistent field models

    Energy Technology Data Exchange (ETDEWEB)

    Bast, Radovan; Thorvaldsen, Andreas J.; Ringholm, Magnus [Centre for Theoretical and Computational Chemistry (CTCC), Department of Chemistry, University of Tromso, N-9037 Tromso (Norway); Ruud, Kenneth [Centre for Theoretical and Computational Chemistry (CTCC), Department of Chemistry, University of Tromso, N-9037 Tromso (Norway)], E-mail: kenneth.ruud@chem.uit.no

    2009-02-17

    We present the first analytic calculations of the second hyperpolarizability in a relativistic framework. The calculations are made possible by our recent developments of a response theory built on a quasienergy formalism, in which the basis set may be both time and perturbation dependent. The approach is formulated for an arbitrary self-consistent field state in the atomic orbital basis. The implementation consists of a stand-alone code that only requires the unperturbed density in the atomic orbital basis as input, as well as a linear response solver by which we can determine the perturbed density matrices to different orders, at each new order solving equations that have the same structure as the linear response equation. Using these features of our formalism, we extend in this paper our approach to the relativistic domain, utilizing both two- and four-component relativistic wave functions. We apply the formalism to the calculation of the electronic and pure vibrational contributions to the second hyperpolarizability tensor for the hydrogen halides. Our results demonstrate that relativistic effects can be substantial for frequency-dependent second hyperpolarizabilities. Due to changes in the pole structure when going to the relativistic domain, the relativistic corrections to the hyperpolarizabilities are not transferable between different optical processes, except for very low frequencies.

  6. Fully relativistic complete active space self-consistent field for large molecules: Quasi-second-order minimax optimization

    Energy Technology Data Exchange (ETDEWEB)

    Bates, Jefferson E.; Shiozaki, Toru [Department of Chemistry, Northwestern University, 2145 Sheridan Rd., Evanston, Illinois 60208 (United States)

    2015-01-28

    We develop an efficient algorithm for four-component complete active space self-consistent field (CASSCF) methods on the basis of the Dirac equation that takes into account spin–orbit and other relativistic effects self-consistently. Orbitals are optimized using a trust-region quasi-Newton method with Hessian updates so that energies are minimized with respect to rotations among electronic orbitals and maximized with respect to rotations between electronic and positronic orbitals. Utilizing density fitting and parallel computation, we demonstrate that Dirac–Coulomb CASSCF calculations can be routinely performed on systems with 100 atoms and a few heavy-elements. The convergence behavior and wall times for octachloridodirhenate(III) and a tungsten methylidene complex are presented. In addition, the excitation energies of octachloridodirhenate(III) are reported using a state-averaged variant.

  7. Fully relativistic complete active space self-consistent field for large molecules: Quasi-second-order minimax optimization

    Science.gov (United States)

    Bates, Jefferson E.; Shiozaki, Toru

    2015-01-01

    We develop an efficient algorithm for four-component complete active space self-consistent field (CASSCF) methods on the basis of the Dirac equation that takes into account spin-orbit and other relativistic effects self-consistently. Orbitals are optimized using a trust-region quasi-Newton method with Hessian updates so that energies are minimized with respect to rotations among electronic orbitals and maximized with respect to rotations between electronic and positronic orbitals. Utilizing density fitting and parallel computation, we demonstrate that Dirac-Coulomb CASSCF calculations can be routinely performed on systems with 100 atoms and a few heavy-elements. The convergence behavior and wall times for octachloridodirhenate(III) and a tungsten methylidene complex are presented. In addition, the excitation energies of octachloridodirhenate(III) are reported using a state-averaged variant.

  8. A direct relativistic four-component multiconfiguration self-consistent-field method for molecules

    DEFF Research Database (Denmark)

    Thyssen, Jørn; Fleig, Timo; Jensen, Hans Jørgen Aagaard

    2008-01-01

    a fully variational KR-MCSCF implementation. The general implementation also allows for the use of molecular integrals from a two-component relativistic Hamiltonian as, for example, the Douglas-Kroll-Hess variants. Several sample applications concern the determination of spectroscopic properties of heavy...

  9. Two-component multi-configurational second-order perturbation theory with Kramers restricted complete active space self-consistent field reference function and spin-orbit relativistic effective core potential

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Inkoo; Lee, Yoon Sup, E-mail: yslee@kaist.edu [Department of Chemistry, Korea Advanced Institute of Science and Technology (KAIST), Daejeon 305-701 (Korea, Republic of)

    2014-10-28

    We report the formulation and implementation of KRCASPT2, a two-component multi-configurational second-order perturbation theory based on Kramers restricted complete active space self-consistent field (KRCASSCF) reference function, in the framework of the spin-orbit relativistic effective core potential. The zeroth-order Hamiltonian is defined as the sum of nondiagonal one-electron operators with generalized two-component Fock matrix elements as scalar factors. The Kramers symmetry within the zeroth-order Hamiltonian is maintained via the use of a state-averaged density, allowing a consistent treatment of degenerate states. The explicit expressions are derived for the matrix elements of the zeroth-order Hamiltonian as well as for the perturbation vector. The use of a fully variational reference function and nondiagonal operators in relativistic multi-configurational perturbation theory is reported for the first time. A series of initial calculations are performed on the ionization potential and excitation energies of the atoms of the 6p-block; the results display a significant improvement over those from KRCASSCF, showing a closer agreement with experimental results. Accurate atomic properties of the superheavy elements of the 7p-block are also presented, and the electronic structures of the low-lying excited states are compared with those of their lighter homologues.

  10. Two-component multi-configurational second-order perturbation theory with Kramers restricted complete active space self-consistent field reference function and spin-orbit relativistic effective core potential.

    Science.gov (United States)

    Kim, Inkoo; Lee, Yoon Sup

    2014-10-28

    We report the formulation and implementation of KRCASPT2, a two-component multi-configurational second-order perturbation theory based on Kramers restricted complete active space self-consistent field (KRCASSCF) reference function, in the framework of the spin-orbit relativistic effective core potential. The zeroth-order Hamiltonian is defined as the sum of nondiagonal one-electron operators with generalized two-component Fock matrix elements as scalar factors. The Kramers symmetry within the zeroth-order Hamiltonian is maintained via the use of a state-averaged density, allowing a consistent treatment of degenerate states. The explicit expressions are derived for the matrix elements of the zeroth-order Hamiltonian as well as for the perturbation vector. The use of a fully variational reference function and nondiagonal operators in relativistic multi-configurational perturbation theory is reported for the first time. A series of initial calculations are performed on the ionization potential and excitation energies of the atoms of the 6p-block; the results display a significant improvement over those from KRCASSCF, showing a closer agreement with experimental results. Accurate atomic properties of the superheavy elements of the 7p-block are also presented, and the electronic structures of the low-lying excited states are compared with those of their lighter homologues.

  11. Near-resonant absorption in the time-dependent self-consistent field and multiconfigurational self-consistent field approximations

    DEFF Research Database (Denmark)

    Norman, Patrick; Bishop, David M.; Jensen, Hans Jørgen Aa;

    2001-01-01

    Computationally tractable expressions for the evaluation of the linear response function in the multiconfigurational self-consistent field approximation were derived and implemented. The finite lifetime of the electronically excited states was considered and the linear response function was shown...

  12. Self-consistent retardation in a three-dimensional relativistic equation

    Energy Technology Data Exchange (ETDEWEB)

    Crawford, G.A.; Thaler, R.M.

    1988-12-01

    A new technique for approximating solutions of the two-body Bethe-Salpeter equation is presented. Coupled equations for the relative energy dependence and the relative three-momentum dependence of the relativistic T matrix are derived. These equations are solved self consistently for the Wick-rotated T matrix in a simple model problem and the numerical results are compared with exact as well as usual three-dimensional reduction results.

  13. Dynamic self-consistent field theory for unentangled homopolymer fluids

    Science.gov (United States)

    Mihajlovic, Maja; Lo, Tak Shing; Shnidman, Yitzhak

    2005-10-01

    We present a lattice formulation of a dynamic self-consistent field (DSCF) theory that is capable of resolving interfacial structure, dynamics, and rheology in inhomogeneous, compressible melts and blends of unentangled homopolymer chains. The joint probability distribution of all the Kuhn segments in the fluid, interacting with adjacent segments and walls, is approximated by a product of one-body probabilities for free segments interacting solely with an external potential field that is determined self-consistently. The effect of flow on ideal chain conformations is modeled with finitely extensible, nonlinearly elastic dumbbells in the Peterlin approximation, and related to stepping probabilities in a random walk. Free segment and stepping probabilities generate statistical weights for chain conformations in a self-consistent field, and determine local volume fractions of chain segments. Flux balance across unit lattice cells yields mean field transport equations for the evolution of free segment probabilities and of momentum densities on the Kuhn length scale. Diffusive and viscous contributions to the fluxes arise from segmental hops modeled as a Markov process, with transition rates reflecting changes in segmental interaction, kinetic energy, and entropic contributions to the free energy under flow. We apply the DSCF equations to study both transient and steady-state interfacial structure, flow, and rheology in a sheared planar channel containing either a one-component melt or a phase-separated, two-component blend.

  14. Multiconfigurational self-consistent reaction field theory for nonequilibrium solvation

    DEFF Research Database (Denmark)

    Mikkelsen, Kurt V.; Cesar, Amary; Ågren, Hans

    1995-01-01

    We present multiconfigurational self-consistent reaction field theory and implementation for solvent effects on a solute molecular system that is not in equilibrium with the outer solvent. The approach incorporates two different polarization vectors for studying the influence of the solvent...... states influenced by the two types of polarization vectors. The general treatment of the correlation problem through the use of complete and restricted active space methodologies makes the present multiconfigurational self-consistent reaction field approach general in that it can handle any type of state......, open-shell, excited, and transition states. We demonstrate the theory by computing solvatochromatic shifts in optical/UV spectra of some small molecules and electron ionization and electron detachment energies of the benzene molecule. It is shown that the dependency of the solvent induced affinity...

  15. Stochastic multi-configurational self-consistent field theory

    CERN Document Server

    Thomas, Robert E; Alavi, Ali; Booth, George H

    2015-01-01

    The multi-configurational self-consistent field theory is considered the standard starting point for almost all multireference approaches required for strongly-correlated molecular problems. The limitation of the approach is generally given by the number of strongly-correlated orbitals in the molecule, as its cost will grow exponentially with this number. We present a new multi-configurational self-consistent field approach, wherein linear determinant coefficients of a multi-configurational wavefunction are optimized via the stochastic full configuration interaction quantum Monte Carlo technique at greatly reduced computational cost, with non-linear orbital rotation parameters updated variationally based on this sampled wavefunction. This extends this approach to strongly-correlated systems with far larger active spaces than it is possible to treat by conventional means. By comparison with this traditional approach, we demonstrate that the introduction of stochastic noise in both the determinant amplitudes an...

  16. Mean-field theory and self-consistent dynamo modeling

    Energy Technology Data Exchange (ETDEWEB)

    Yoshizawa, Akira; Yokoi, Nobumitsu [Tokyo Univ. (Japan). Inst. of Industrial Science; Itoh, Sanae-I [Kyushu Univ., Fukuoka (Japan). Research Inst. for Applied Mechanics; Itoh, Kimitaka [National Inst. for Fusion Science, Toki, Gifu (Japan)

    2001-12-01

    Mean-field theory of dynamo is discussed with emphasis on the statistical formulation of turbulence effects on the magnetohydrodynamic equations and the construction of a self-consistent dynamo model. The dynamo mechanism is sought in the combination of the turbulent residual-helicity and cross-helicity effects. On the basis of this mechanism, discussions are made on the generation of planetary magnetic fields such as geomagnetic field and sunspots and on the occurrence of flow by magnetic fields in planetary and fusion phenomena. (author)

  17. Magnetic field generation from Self-Consistent collective neutrino-plasma interactions

    Energy Technology Data Exchange (ETDEWEB)

    Brizard, A.J.; Murayama H.; Wurtele, J.S.

    1999-11-24

    A new Lagrangian formalism for self-consistent collective neutrino-plasma interactions is presented in which each neutrino species is described as a classical ideal fluid. The neutrino-plasma fluid equations are derived from a covariant relativistic variational principle in which finite-temperature effects are retained. This new formalism is then used to investigate the generation of magnetic fields and the production of magnetic helicity as a result of collective neutrino-plasma interactions.

  18. Hydrodynamic self-consistent field theory for inhomogeneous polymer melts.

    Science.gov (United States)

    Hall, David M; Lookman, Turab; Fredrickson, Glenn H; Banerjee, Sanjoy

    2006-09-15

    We introduce a mesoscale technique for simulating the structure and rheology of block-copolymer melts and blends in hydrodynamic flows. The technique couples dynamic self-consistent field theory with continuum hydrodynamics and flow penalization to simulate polymeric fluid flows in channels of arbitrary geometry. We demonstrate the method by studying phase separation of an ABC triblock copolymer melt in a submicron channel with neutral wall wetting conditions. We find that surface wetting effects and shear effects compete, producing wall-perpendicular lamellae in the absence of flow and wall-parallel lamellae in cases where the shear rate exceeds some critical Weissenberg number.

  19. Applications of self-consistent field theory in polymer systems

    Institute of Scientific and Technical Information of China (English)

    YANG; Yuliang; QIU; Feng; TANG; Ping; ZHANG; Hongdong

    2006-01-01

    The self-consistent field theory (SCFT) based upon coarse-grained model is especially suitable for investigating thermodynamic equilibrium morphology and the phase diagram of inhomogeneous polymer systems subjected to phase separation. The advantage of this model is that the details of the chain such as the architecture of the chain and the sequence of blocks can be considered. We present here an overview of SCFT approach and its applications in polymeric systems. In particular, we wish to focus on our group's achievements in applications of SCFT in such fields: simulation of microphase separation morphologies of multiblock copolymers with a complex molecular architecture, interactions between brush-coated sheets in a polymer matrix, mixtures of flexible polymers and small molecular liquid crystals at the interface, shapes of polymer-chain-anchored fluid vesicles, self-assembled morphologies of block copolymers in dilute solution, and so on. Finally, the further developments as well as the perspective applications of SCFT are discussed.

  20. Self-consistent equilibria in cylindrical reversed-field pinch

    Energy Technology Data Exchange (ETDEWEB)

    Lo Surdo, C. [ENEA, Centro Ricerche Frascati, Rome (Italy). Dip. di Energia; Paccagnella, R.; Guo, S. [CNR, Padua (Italy). Istituto Gas Ionizzati

    1995-07-01

    The object of this work is to study the self-consistent magnetofluidstatic equilibria of a 2-region (plasma + gas) reversed-field pinch (RFP) in cylindrical approximation (namely, with vanishing inverse aspect ratio). Differently from what happens in a tokamak, in a RFP a significant part of the plasma current is driven by a dynamo electric field (DEF), in its turn mainly due to plasma turbulence. So, it is worked out a reasonable mathematical model of the above self-consistent equilibria under the following main points it has been: (a) to the lowest order, and according to a standard ansatz, the turbulent DEF say {epsilon}{sup t}, is expressed as a homogeneous transform of the magnetic field B of degree 1, {epsilon}{sup t}=({alpha}) (B), with {alpha}{identical_to}a given 2-nd rank tensor, homogeneous of degree 0 in B and generally depending on the plasma state; (b) {epsilon}{sup t} does not explicitly appear in the plasma energy balance, as it were produced by a Maxwell demon able of extract the corresponding Joule power from the plasma. In particular, it is showed that, if both {alpha} and the resistivity tensor {eta} are isotropic and constant, the magnetic field is force-free with abnormality equal to {alpha}{eta}{sub 0}/{eta}, in the limit of vanishing {beta}; that is, the well-known J.B. Taylor`result is recovered, in this particular conditions, starting from ideas quite different from the usual ones (minimization of total magnetic energy under constrained total elicity). Finally, the general problem is solved numerically under circular (besides cylindrical) symmetry, for simplicity neglecting the existence of gas region (i.e., assuming the plasma in direct contact with the external wall).

  1. Causal, Self-consistent Field Quantum Mass-Spacetimes

    Science.gov (United States)

    Scofield, Dillon

    2017-01-01

    An ab initio self-consistent field (SCF) description of the causal, current conserving, evolution of quantum mass-spacetime (QMST) manifolds is presented. The properties of QMSTs are shown to follow from the properties of their homogeneous, isotropic, affine tangent spaces as characterized by the Poincaré group. QMSTs with C l (4,C) Clifford algebra structure and tangent spaces are shown to be compatible with the Standard Model of elementary particle interactions. These QMSTs include the proton-electron-neutrino-neutron excitation system. Expressions for conserved Noether currents, stress-energies, and angular-momenta are shown to be corollaries of the theory. Methods to compute the quantum geometry of few-body QMSTs are discussed.

  2. First principles molecular dynamics without self-consistent field optimization

    CERN Document Server

    Souvatzis, Petros

    2013-01-01

    We present a first principles molecular dynamics approach that is based on time-reversible ex- tended Lagrangian Born-Oppenheimer molecular dynamics [Phys. Rev. Lett. 100, 123004 (2008)] in the limit of vanishing self-consistent field optimization. The optimization-free dynamics keeps the computational cost to a minimum and typically provides molecular trajectories that closely follow the exact Born-Oppenheimer potential energy surface. Only one single diagonalization and Hamiltonian (or Fockian) costruction are required in each integration time step. The proposed dy- namics is derived for a general free-energy potential surface valid at finite electronic temperatures within hybrid density functional theory. Even in the event of irregular functional behavior that may cause a dynamical instability, the optimization-free limit represents an ideal starting guess for force calculations that may require a more elaborate iterative electronic ground state optimization. Our optimization-free dynamics thus represents ...

  3. Self-consistent field theory for obligatory coassembly

    Science.gov (United States)

    Voets, I. K.; Leermakers, F. A. M.

    2008-12-01

    We present a first-order model for obligatory coassembly of block copolymers via an associative driving force in a nonselective solvent, making use of the classical self-consistent field (SCF) theory. The key idea is to use a generic associative driving force to bring two polymer blocks together into the core of the micelle and to employ one block of the copolymer(s) to provide a classical stopping mechanism for micelle formation. The driving force is generated by assuming a negative value for the relevant short-range Flory-Huggins interaction parameter. Hence, the model may be adopted to study micellization via H bonding, acceptor-donor interactions, and electrostatic interactions. Here, we limit ourselves to systems that resemble experimental ones where the mechanism of coassembly is electrostatic attraction leading to charge compensation. The resulting micelles are termed complex coacervate core micelles (CCCMs). We show that the predictions are qualitatively consistent with a wide variety of experimentally observed phenomena, even though the model does not yet account for the charges explicitly. For example, it successfully mimics the effect of salt on CCCMs. In the absence of salt CCCMs are far more stable than in excess salt, where the driving force for self-assembly is screened. The main limitations of the SCF model are related to the occurrence of soluble complexes, i.e., soluble, charged particles that coexist with the CCCMs.

  4. First principles molecular dynamics without self-consistent field optimization

    Energy Technology Data Exchange (ETDEWEB)

    Souvatzis, Petros, E-mail: petros.souvatsiz@fysik.uu.se [Department of Physics and Astronomy, Division of Materials Theory, Uppsala University, Box 516, SE-75120 Uppsala (Sweden); Niklasson, Anders M. N., E-mail: amn@lanl.gov [Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)

    2014-01-28

    We present a first principles molecular dynamics approach that is based on time-reversible extended Lagrangian Born-Oppenheimer molecular dynamics [A. M. N. Niklasson, Phys. Rev. Lett. 100, 123004 (2008)] in the limit of vanishing self-consistent field optimization. The optimization-free dynamics keeps the computational cost to a minimum and typically provides molecular trajectories that closely follow the exact Born-Oppenheimer potential energy surface. Only one single diagonalization and Hamiltonian (or Fockian) construction are required in each integration time step. The proposed dynamics is derived for a general free-energy potential surface valid at finite electronic temperatures within hybrid density functional theory. Even in the event of irregular functional behavior that may cause a dynamical instability, the optimization-free limit represents a natural starting guess for force calculations that may require a more elaborate iterative electronic ground state optimization. Our optimization-free dynamics thus represents a flexible theoretical framework for a broad and general class of ab initio molecular dynamics simulations.

  5. First principles molecular dynamics without self-consistent field optimization.

    Science.gov (United States)

    Souvatzis, Petros; Niklasson, Anders M N

    2014-01-28

    We present a first principles molecular dynamics approach that is based on time-reversible extended Lagrangian Born-Oppenheimer molecular dynamics [A. M. N. Niklasson, Phys. Rev. Lett. 100, 123004 (2008)] in the limit of vanishing self-consistent field optimization. The optimization-free dynamics keeps the computational cost to a minimum and typically provides molecular trajectories that closely follow the exact Born-Oppenheimer potential energy surface. Only one single diagonalization and Hamiltonian (or Fockian) construction are required in each integration time step. The proposed dynamics is derived for a general free-energy potential surface valid at finite electronic temperatures within hybrid density functional theory. Even in the event of irregular functional behavior that may cause a dynamical instability, the optimization-free limit represents a natural starting guess for force calculations that may require a more elaborate iterative electronic ground state optimization. Our optimization-free dynamics thus represents a flexible theoretical framework for a broad and general class of ab initio molecular dynamics simulations.

  6. Self-consistent simulation of radiation and space-charge in high-brightness relativistic electron beams

    Science.gov (United States)

    Gillingham, David R.

    2007-12-01

    The ability to preserve the quality of relativistic electron beams through transport bend elements such as a bunch compressor chicane is increasingly difficult as the current increases because of effects such as coherent synchrotron radiation (CSR) and space-charge. Theoretical CSR models and simulations, in their current state, often make unrealistic assumptions about the beam dynamics and/or structures. Therefore, we have developed a model and simulation that contains as many of these elements as possible for the purpose of making high-fidelity end-to-end simulations. Specifically, we are able to model, in a completely self-consistent, three-dimensional manner, the sustained interaction of radiation and space-charge from a relativistic electron beam in a toroidal waveguide with rectangular cross-section. We have accomplished this by combining a time-domain field solver that integrates a paraxial wave equation valid in a waveguide when the dimensions are small compared to the bending radius with a particle-in-cell dynamics code. The result is shown to agree with theory under a set of constraints, namely thin rigid beams, showing the stimulation resonant modes and including comparisons for waveguides approximating vacuum, and parallel plate shielding. Using a rigid beam, we also develop a scaling for the effect of beam width, comparing both our simulation and numerical integration of the retarded potentials. We further demonstrate the simulation calculates the correct longitudinal space-charge forces to produce the appropriate potential depression for a converging beam in a straight waveguide with constant dimensions. We then run fully three-dimensional, self-consistent end-to-end simulations of two types of bunch compressor designs, illustrating some of the basic scaling properties and perform a detailed analysis of the output phase-space distribution. Lastly, we show the unique ability of our simulation to model the evolution of charge/energy perturbations on a

  7. Self consistent thermal wave model description of the transverse dynamics for relativistic charged particle beams in magnetoactive plasmas

    CERN Document Server

    Fedele, Renato; De Nicola, Sergio; Shukla, P K; Jovanovic, Dusan

    2011-01-01

    Thermal Wave Model is used to study the strong self-consistent Plasma Wake Field interaction (transverse effects) between a strongly magnetized plasma and a relativistic electron/positron beam travelling along the external magnetic field, in the long beam limit, in terms of a nonlocal NLS equation and the virial equation. In the linear regime, vortices predicted in terms of Laguerre-Gauss beams characterized by non-zero orbital angular momentum (vortex charge). In the nonlinear regime, criteria for collapse and stable oscillations is established and the thin plasma lens mechanism is investigated, for beam size much greater than the plasma wavelength. The beam squeezing and the self-pinching equilibrium is predicted, for beam size much smaller than the plasma wavelength, taking the aberrationless solution of the nonlocal Nonlinear Schroeding equation.

  8. A relativistic self-consistent model for studying enhancement of space charge limited emission due to counter-streaming ions

    Science.gov (United States)

    Lin, M. C.; Verboncoeur, J.

    2016-10-01

    A maximum electron current transmitted through a planar diode gap is limited by space charge of electrons dwelling across the gap region, the so called space charge limited (SCL) emission. By introducing a counter-streaming ion flow to neutralize the electron charge density, the SCL emission can be dramatically raised, so electron current transmission gets enhanced. In this work, we have developed a relativistic self-consistent model for studying the enhancement of maximum transmission by a counter-streaming ion current. The maximum enhancement is found when the ion effect is saturated, as shown analytically. The solutions in non-relativistic, intermediate, and ultra-relativistic regimes are obtained and verified with 1-D particle-in-cell simulations. This self-consistent model is general and can also serve as a comparison for verification of simulation codes, as well as extension to higher dimensions.

  9. Beta decay and muon capture rates in a self-consistent relativistic framework

    Energy Technology Data Exchange (ETDEWEB)

    Marketin, Tomislav; Paar, Nils; Niksic, Tamara; Vretenar, Dario [Physics Department, Faculty of Science, University of Zagreb (Croatia); Ring, Peter [Physik-Department, Technische Universitaet Muenchen, D-85748 Muenchen (Germany)

    2009-07-01

    A fully consistent calculation of muon capture and beta decay rates is presented, based on a microscopic theoretical framework describing the semileptonic weak interaction processes. Nuclear ground state is determined using the Relativistic Hartree-Bogolyubov (RHB) model with density dependent meson-nucleon coupling constants, and transition rates are calculated via proton-neutron relativistic quasiparticle RPA using the same interaction as in the RHB equations. Muon capture rates are calculated for a wide range of nuclei along the valley of stability, from {sup 12}C to {sup 244}Pu, with accuracy of approximately 30%, using the interaction DD-ME2. Previous studies of beta decay rates have only taken into account Gamow-Teller transitions. We extend this approach by including forbidden transitions and systematically study their contribution to decay rates of exotic nuclei along the r-process path, which are important for constraining the conditions in which nucleosynthesis takes place.

  10. Screening of resonant magnetic perturbations taking into account a self-consistent electric field

    Science.gov (United States)

    Kaveeva, E.; Rozhansky, V.

    2012-05-01

    Steady-state screening of resonant magnetic perturbations (RMPs) in a tokamak is analysed taking into account a self-consistent electric field. On the one hand, the self-consistent radial electric field is determined by the balance of the electron radial conductivity in a stochastic magnetic field screened by the plasma and by the neoclassical ion conductivity. On the other hand, the parallel current of electrons, the radial projection of which is balanced by the ion current, determines the screening of RMPs. In this work, the self-consistent electric field and RMP screening are calculated. Two different regimes of screening are found: the ‘ion’ branch which corresponds to the negative radial electric field and the ‘electron’ branch for which the electric field is positive. Predictions of the model are compared with the experimental data and results of the simulation with various codes. The corresponding toroidal rotation and pump-out effect are discussed.

  11. The concept of coupling impedance in the self-consistent plasma wake field excitation

    Science.gov (United States)

    Fedele, R.; Akhter, T.; De Nicola, S.; Migliorati, M.; Marocchino, A.; Massimo, F.; Palumbo, L.

    2016-09-01

    Within the framework of the Vlasov-Maxwell system of equations, we describe the self-consistent interaction of a relativistic charged-particle beam with the surroundings while propagating through a plasma-based acceleration device. This is done in terms of the concept of coupling (longitudinal) impedance in full analogy with the conventional accelerators. It is shown that also here the coupling impedance is a very useful tool for the Nyquist-type stability analysis. Examples of specific physical situations are finally illustrated.

  12. The concept of coupling impedance in the self-consistent plasma wake field excitation

    Energy Technology Data Exchange (ETDEWEB)

    Fedele, R.; Akhter, T. [Dipartimento di Fisica, Università di Napoli Federico II (Italy); INFN Sezione di Napoli (Italy); De Nicola, S. [Dipartimento di Fisica, Università di Napoli Federico II (Italy); INFN Sezione di Napoli (Italy); CNR-SPIN, Complesso Universitario di Monte S' Angelo, Napoli (Italy); Migliorati, M.; Marocchino, A.; Massimo, F.; Palumbo, L. [Dipartimento di Scienze di Base e Applicate per l' Ingegneria, Sapienza Università di Roma, Roma (Italy); INFN Sezione di Roma, Roma (Italy)

    2016-09-01

    Within the framework of the Vlasov–Maxwell system of equations, we describe the self-consistent interaction of a relativistic charged-particle beam with the surroundings while propagating through a plasma-based acceleration device. This is done in terms of the concept of coupling (longitudinal) impedance in full analogy with the conventional accelerators. It is shown that also here the coupling impedance is a very useful tool for the Nyquist-type stability analysis. Examples of specific physical situations are finally illustrated.

  13. Conservation in two-particle self-consistent extensions of dynamical mean-field theory

    Science.gov (United States)

    Krien, Friedrich; van Loon, Erik G. C. P.; Hafermann, Hartmut; Otsuki, Junya; Katsnelson, Mikhail I.; Lichtenstein, Alexander I.

    2017-08-01

    Extensions of dynamical mean-field theory (DMFT) make use of quantum impurity models as nonperturbative and exactly solvable reference systems which are essential to treat the strong electronic correlations. Through the introduction of retarded interactions on the impurity, these approximations can be made two-particle self-consistent. This is of interest for the Hubbard model because it allows to suppress the antiferromagnetic phase transition in two dimensions in accordance with the Mermin-Wagner theorem, and to include the effects of bosonic fluctuations. For a physically sound description of the latter, the approximation should be conserving. In this paper, we show that the mutual requirements of two-particle self-consistency and conservation lead to fundamental problems. For an approximation that is two-particle self-consistent in the charge and longitudinal spin channels, the double occupancy of the lattice and the impurity is no longer consistent when computed from single-particle properties. For the case of self-consistency in the charge and longitudinal as well as transversal spin channels, these requirements are even mutually exclusive so that no conserving approximation can exist. We illustrate these findings for a two-particle self-consistent and conserving DMFT approximation.

  14. Self-organization of polyurethane pre-polymers as studied by self-consistent field theory

    NARCIS (Netherlands)

    Li, Feng; Tuinier, Remco; Casteren, Van Ilse; Tennebroek, Ronald; Overbeek, Ad; Leermakers, F.A.M.

    2016-01-01

    Using self-consistent field (SCF) theory, we studied the self-assembly characteristics of polyurethane pre-polymer dispersions in aqueous solutions. With a molecularly detailed model implementing the Scheutjens-Fleer discretization scheme, it is shown how the stability, equilibrium size, and inte

  15. A self-consistent field study of a hydrocarbon droplet at the air-water interface

    NARCIS (Netherlands)

    Hilz, E.; Leermakers, F.A.M.; Vermeer, A.W.P.

    2012-01-01

    A molecularly detailed self-consistent field (SCF) approach is applied to describe a sessile hydrocarbon droplet placed at the air–water interface. Predictions of the contact angle for macroscopic droplets follow from using Neumann's equation, wherein the macroscopic interfacial tensions are compute

  16. Enriching Elementary Quantum Mechanics with the Computer: Self-Consistent Field Problems in One Dimension

    Science.gov (United States)

    Bolemon, Jay S.; Etzold, David J.

    1974-01-01

    Discusses the use of a small computer to solve self-consistent field problems of one-dimensional systems of two or more interacting particles in an elementary quantum mechanics course. Indicates that the calculation can serve as a useful introduction to the iterative technique. (CC)

  17. Pickering emulsions: Wetting and colloidal stability of hairy particles - A self-consistent field theory

    NARCIS (Netherlands)

    Salari, J.W.O.; Leermakers, F.A.M.; Klumperman, B.

    2011-01-01

    The assembly of sterically stabilized colloids at liquid–liquid interfaces is studied with the self-consistent field (SCF) theory using the discretization scheme that was developed by Scheutjens, Fleer, and co-workers. The model is based on a poly(methyl methacrylate) (pMMA) particle with poly(isobu

  18. Self-consistent-field calculations of proteinlike incorporations in polyelectrolyte complex micelles

    NARCIS (Netherlands)

    Lindhoud, S.; Cohen Stuart, M.A.; Norde, W.; Leermakers, F.A.M.

    2009-01-01

    Self-consistent field theory is applied to model the structure and stability of polyelectrolyte complex micelles with incorporated protein (molten globule) molecules in the core. The electrostatic interactions that drive the micelle formation are mimicked by nearest-neighbor interactions using

  19. Multiconfigurational self-consistent field calculations of nuclear shieldings using London atomic orbitals

    DEFF Research Database (Denmark)

    Ruud, Kenneth; Helgaker, Trygve; Kobayashi, Rika

    1994-01-01

    Nuclear shielding calculations are presented for multiconfigurational self-consistent field wave functions using London atomic orbitals (gauge invariant atomic orbitals). Calculations of nuclear shieldings for eight molecules (H2O, H2S, CH4, N2, CO, HF, F2, and SO2) are presented and compared...

  20. Non-Perturbative Self-Consistent Model in SU(N Gauge Field Theory

    Directory of Open Access Journals (Sweden)

    Koshelkin A.V.

    2012-06-01

    Full Text Available Non-perturbative quasi-classical model in a gauge theory with the Yang-Mills (YM field is developed. The self-consistent solutions of the Dirac equation in the SU(N gauge field, which is in the eikonal approximation, and the Yang-Mills (YM equations containing the external fermion current are solved. It shown that the developed model has the self-consistent solutions of the Dirac and Yang-Mills equations at N ≥ 3. In this way, the solutions take place provided that the fermion and gauge fields exist simultaneously, so that the fermion current completely compensates the current generated by the gauge field due to self-interaction of it.

  1. Phase diagrams of diblock copolymers in electric fields: a self-consistent field theory study.

    Science.gov (United States)

    Wu, Ji; Wang, Xianghong; Ji, Yongyun; He, Linli; Li, Shiben

    2016-04-21

    We investigated the phase diagrams of diblock copolymers in external electrostatic fields by using real-space self-consistent field theory. The lamella, cylinder, sphere, and ellipsoid structures were observed and analyzed by their segment distributions, which were arranged to two types of phase diagrams to examine the phase behavior in weak and strong electric fields. One type was constructed on the basis of Flory-Huggins interaction parameter and volume fraction. We identified an ellipsoid structure with a body-centered cuboid arrangement as a stable phase and discussed the shift of phase boundaries in the electric fields. The other type of phase diagrams was established on the basis of the dielectric constants of two blocks in the electric fields. We then determined the regions of ellipsoid phase in the phase diagrams to examine the influence of dielectric constants on the phase transition between ellipsoidal and hexagonally packed cylinder phases. A general agreement was obtained by comparing our results with those described in previous experimental and theoretical studies.

  2. Self-consistent field theory based molecular dynamics with linear system-size scaling.

    Science.gov (United States)

    Richters, Dorothee; Kühne, Thomas D

    2014-04-01

    We present an improved field-theoretic approach to the grand-canonical potential suitable for linear scaling molecular dynamics simulations using forces from self-consistent electronic structure calculations. It is based on an exact decomposition of the grand canonical potential for independent fermions and does neither rely on the ability to localize the orbitals nor that the Hamilton operator is well-conditioned. Hence, this scheme enables highly accurate all-electron linear scaling calculations even for metallic systems. The inherent energy drift of Born-Oppenheimer molecular dynamics simulations, arising from an incomplete convergence of the self-consistent field cycle, is circumvented by means of a properly modified Langevin equation. The predictive power of the present approach is illustrated using the example of liquid methane under extreme conditions.

  3. Self-consistent field theory based molecular dynamics with linear system-size scaling

    Energy Technology Data Exchange (ETDEWEB)

    Richters, Dorothee [Institute of Mathematics and Center for Computational Sciences, Johannes Gutenberg University Mainz, Staudinger Weg 9, D-55128 Mainz (Germany); Kühne, Thomas D., E-mail: kuehne@uni-mainz.de [Institute of Physical Chemistry and Center for Computational Sciences, Johannes Gutenberg University Mainz, Staudinger Weg 7, D-55128 Mainz (Germany); Technical and Macromolecular Chemistry, University of Paderborn, Warburger Str. 100, D-33098 Paderborn (Germany)

    2014-04-07

    We present an improved field-theoretic approach to the grand-canonical potential suitable for linear scaling molecular dynamics simulations using forces from self-consistent electronic structure calculations. It is based on an exact decomposition of the grand canonical potential for independent fermions and does neither rely on the ability to localize the orbitals nor that the Hamilton operator is well-conditioned. Hence, this scheme enables highly accurate all-electron linear scaling calculations even for metallic systems. The inherent energy drift of Born-Oppenheimer molecular dynamics simulations, arising from an incomplete convergence of the self-consistent field cycle, is circumvented by means of a properly modified Langevin equation. The predictive power of the present approach is illustrated using the example of liquid methane under extreme conditions.

  4. Self-consistent chaotic transport in a high-dimensional mean-field Hamiltonian map model

    CERN Document Server

    Martínez-del-Río, D; Olvera, A; Calleja, R

    2016-01-01

    Self-consistent chaotic transport is studied in a Hamiltonian mean-field model. The model provides a simplified description of transport in marginally stable systems including vorticity mixing in strong shear flows and electron dynamics in plasmas. Self-consistency is incorporated through a mean-field that couples all the degrees-of-freedom. The model is formulated as a large set of $N$ coupled standard-like area-preserving twist maps in which the amplitude and phase of the perturbation, rather than being constant like in the standard map, are dynamical variables. Of particular interest is the study of the impact of periodic orbits on the chaotic transport and coherent structures. Numerical simulations show that self-consistency leads to the formation of a coherent macro-particle trapped around the elliptic fixed point of the system that appears together with an asymptotic periodic behavior of the mean field. To model this asymptotic state, we introduced a non-autonomous map that allows a detailed study of th...

  5. Second-Order Self-Consistent-Field Density-Matrix Renormalization Group.

    Science.gov (United States)

    Ma, Yingjin; Knecht, Stefan; Keller, Sebastian; Reiher, Markus

    2017-06-13

    We present a matrix-product state (MPS)-based quadratically convergent density-matrix renormalization group self-consistent-field (DMRG-SCF) approach. Following a proposal by Werner and Knowles (J. Chem. Phys. 1985, 82, 5053), our DMRG-SCF algorithm is based on a direct minimization of an energy expression which is correct to second order with respect to changes in the molecular orbital basis. We exploit a simultaneous optimization of the MPS wave function and molecular orbitals in order to achieve quadratic convergence. In contrast to previously reported (augmented Hessian) Newton-Raphson and superconfiguration-interaction algorithms for DMRG-SCF, energy convergence beyond a quadratic scaling is possible in our ansatz. Discarding the set of redundant active-active orbital rotations, the DMRG-SCF energy converges typically within two to four cycles of the self-consistent procedure.

  6. Second-Order Self-Consistent-Field Density-Matrix Renormalization Group

    CERN Document Server

    Ma, Yingjin; Keller, Sebastian; Reiher, Markus

    2016-01-01

    We present a matrix-product state (MPS)-based quadratically convergent density-matrix renormalization group self-consistent-field (DMRG-SCF) approach. Following a proposal by Werner and Knowles (JCP 82, 5053, (1985)), our DMRG-SCF algorithm is based on a direct minimization of an energy expression which is correct to second-order with respect to changes in the molecular orbital basis. We exploit a simultaneous optimization of the MPS wave function and molecular orbitals in order to achieve quadratic convergence. In contrast to previously reported (augmented Hessian) Newton-Raphson and super-configuration-interaction algorithms for DMRG-SCF, energy convergence beyond a quadratic scaling is possible in our ansatz. Discarding the set of redundant active-active orbital rotations, the DMRG-SCF energy converges typically within two to four cycles of the self-consistent procedure

  7. Ring current Atmosphere interactions Model with Self-Consistent Magnetic field

    Energy Technology Data Exchange (ETDEWEB)

    2016-09-09

    The Ring current Atmosphere interactions Model with Self-Consistent magnetic field (B) is a unique code that combines a kinetic model of ring current plasma with a three dimensional force-balanced model of the terrestrial magnetic field. The kinetic portion, RAM, solves the kinetic equation to yield the bounce-averaged distribution function as a function of azimuth, radial distance, energy and pitch angle for three ion species (H+, He+, and O+) and, optionally, electrons. The domain is a circle in the Solar-Magnetic (SM) equatorial plane with a radial span of 2 to 6.5 RE. It has an energy range of approximately 100 eV to 500 KeV. The 3-D force balanced magnetic field model, SCB, balances the JxB force with the divergence of the general pressure tensor to calculate the magnetic field configuration within its domain. The domain ranges from near the Earth’s surface, where the field is assumed dipolar, to the shell created by field lines passing through the SM equatorial plane at a radial distance of 6.5 RE. The two codes work in tandem, with RAM providing anisotropic pressure to SCB and SCB returning the self-consistent magnetic field through which RAM plasma is advected.

  8. Lopsidedness of Self-consistent Galaxies Caused by the External Field Effect of Clusters

    Science.gov (United States)

    Wu, Xufen; Wang, Yougang; Feix, Martin; Zhao, HongSheng

    2017-08-01

    Adopting Schwarzschild’s orbit-superposition technique, we construct a series of self-consistent galaxy models, embedded in the external field of galaxy clusters in the framework of Milgrom’s MOdified Newtonian Dynamics (MOND). These models represent relatively massive ellipticals with a Hernquist radial profile at various distances from the cluster center. Using N-body simulations, we perform a first analysis of these models and their evolution. We find that self-gravitating axisymmetric density models, even under a weak external field, lose their symmetry by instability and generally evolve to triaxial configurations. A kinematic analysis suggests that the instability originates from both box and nonclassified orbits with low angular momentum. We also consider a self-consistent isolated system that is then placed in a strong external field and allowed to evolve freely. This model, just like the corresponding equilibrium model in the same external field, eventually settles to a triaxial equilibrium as well, but has a higher velocity radial anisotropy and is rounder. The presence of an external field in the MOND universe generically predicts some lopsidedness of galaxy shapes.

  9. A MinMax self-consistent-field approach for auxiliary density functional theory

    Science.gov (United States)

    Köster, Andreas M.; del Campo, Jorge M.; Janetzko, Florian; Zuniga-Gutierrez, Bernardo

    2009-03-01

    A MinMax self-consistent-field (SCF) approach is derived in the framework of auxiliary density functional theory. It is shown that the SCF convergence can be guided by the fitting coefficients that arise from the variational fitting of the Coulomb potential. An in-core direct inversion of the iterative subspace (DIIS) algorithm is presented. Due to its reduced memory demand this new in-core DIIS method can be applied without overhead to very large systems with tens of thousands of basis and auxiliary functions. Due to the new DIIS error definition systems with fractional occupation numbers can be treated, too.

  10. Self-consistent pseudopotentials in the thermodynamic limit. I. The correlation field

    Energy Technology Data Exchange (ETDEWEB)

    Hernandez, E.S.; Plastino, A.; Szybisz, L.

    1979-10-01

    The repulsive hard core of a pair-wise interaction acting between fermions is simulated by a constraint to be included in the variational principle. The Euler-Lagrange equations are usual Hartree-Fock equations with a self-consistent one-body pseudopotential. It can be seen that the imposed constraint generates a correlation field in addition to the regular portion of the two-body interaction. The origin of density waves in coordinate space is discussed in terms of the hard-core correlations.

  11. Linear Scaling Solution of the Time-Dependent Self-Consistent-Field Equations

    Directory of Open Access Journals (Sweden)

    Matt Challacombe

    2014-03-01

    Full Text Available A new approach to solving the Time-Dependent Self-Consistent-Field equations is developed based on the double quotient formulation of Tsiper 2001 (J. Phys. B. Dual channel, quasi-independent non-linear optimization of these quotients is found to yield convergence rates approaching those of the best case (single channel Tamm-Dancoff approximation. This formulation is variational with respect to matrix truncation, admitting linear scaling solution of the matrix-eigenvalue problem, which is demonstrated for bulk excitons in the polyphenylene vinylene oligomer and the (4,3 carbon nanotube segment.

  12. Pathological behavior of the open-shell restricted self-consistent-field equations

    Energy Technology Data Exchange (ETDEWEB)

    Moscardo, F.; Alvarez-Collado, J.R.

    1979-02-01

    The possible solutions of open-shell restricted self-consistent-field equations for a doublet are studied for Li and Na atoms, according to the values of the parameters implied in those equations. A similar behavior, characterized by the presence of several variational solutions is observed in both atoms. Some of these solutions can be assigned to excited configurations. Excitation energies are in good agreement with experimental data. Doublet stability for the solutions obtained has been studied, discussing the saddle-point character present in those solutions associated to excited configurations.

  13. Robust acceleration of self consistent field calculations for density functional theory.

    Science.gov (United States)

    Baarman, K; Eirola, T; Havu, V

    2011-04-07

    We show that the type 2 Broyden secant method is a robust general purpose mixer for self consistent field problems in density functional theory. The Broyden method gives reliable convergence for a large class of problems and parameter choices. We directly mix the approximation of the electronic density to provide a basis independent mixing scheme. In particular, we show that a single set of parameters can be chosen that give good results for a large range of problems. We also introduce a spin transformation to simplify treatment of spin polarized problems. The spin transformation allows us to treat these systems with the same formalism as regular fixed point iterations.

  14. Application of self-consistent field theory to self-assembled bilayer membranes

    Science.gov (United States)

    Zhang, Ping-Wen; Shi, An-Chang

    2015-12-01

    Bilayer membranes self-assembled from amphiphilic molecules such as lipids, surfactants, and block copolymers are ubiquitous in biological and physiochemical systems. The shape and structure of bilayer membranes depend crucially on their mechanical properties such as surface tension, bending moduli, and line tension. Understanding how the molecular properties of the amphiphiles determine the structure and mechanics of the self-assembled bilayers requires a molecularly detailed theoretical framework. The self-consistent field theory provides such a theoretical framework, which is capable of accurately predicting the mechanical parameters of self-assembled bilayer membranes. In this mini review we summarize the formulation of the self-consistent field theory, as exemplified by a model system composed of flexible amphiphilic chains dissolved in hydrophilic polymeric solvents, and its application to the study of self-assembled bilayer membranes. Project supported by the National Natural Science Foundation of China (Grant Nos. 11421101 and 21274005) and the Natural Sciences and Engineering Research Council (NSERC) of Canada.

  15. The self-consistent field model for Fermi systems with account of three-body interactions

    Directory of Open Access Journals (Sweden)

    Yu.M. Poluektov

    2015-12-01

    Full Text Available On the basis of a microscopic model of self-consistent field, the thermodynamics of the many-particle Fermi system at finite temperatures with account of three-body interactions is built and the quasiparticle equations of motion are obtained. It is shown that the delta-like three-body interaction gives no contribution into the self-consistent field, and the description of three-body forces requires their nonlocality to be taken into account. The spatially uniform system is considered in detail, and on the basis of the developed microscopic approach general formulas are derived for the fermion's effective mass and the system's equation of state with account of contribution from three-body forces. The effective mass and pressure are numerically calculated for the potential of "semi-transparent sphere" type at zero temperature. Expansions of the effective mass and pressure in powers of density are obtained. It is shown that, with account of only pair forces, the interaction of repulsive character reduces the quasiparticle effective mass relative to the mass of a free particle, and the attractive interaction raises the effective mass. The question of thermodynamic stability of the Fermi system is considered and the three-body repulsive interaction is shown to extend the region of stability of the system with the interparticle pair attraction. The quasiparticle energy spectrum is calculated with account of three-body forces.

  16. Shell Effect of Superheavy Nuclei in Self-consistent Mean-Field Models

    Institute of Scientific and Technical Information of China (English)

    RENZhong-Zhou; TAIFei; XUChang; CHENDing-Han; ZHANGHu-Yong; CAIXiang-Zhou; SHENWen-Qing

    2004-01-01

    We analyze in detail the numerical results of superheavy nuclei in deformed relativistic mean-field model and deformed Skyrme-Hartree-Fock model. The common points and differences of both models are systematically compared and discussed. Their consequences on the stability of superheavy nuclei are explored and explained. The theoreticalresults are compared with new data of superheavy nuclei from GSI and from Dubna and reasonable agreement is reached.Nuclear shell effect in superheavy region is analyzed and discussed. The spherical shell effect disappears in some cases due to the appearance of deformation or superdeformation in the ground states of nuclei, where valence nucleons occupysignificantly the intruder levels of nuclei. It is shown for the first time that the significant occupation of vaJence nucleons on the intruder states plays an important role for the ground state properties of superheavy nuclei. Nuclei are stable in the deformed or superdeformed configurations. We further point out that one cannot obtain the octupole deformation of even-even nuclei in the present relativistic mean-field model with the σ,ω and ρ mesons because there is no parityviolating interaction and the conservation of parity of even-even nuclei is a basic assumption of the present relativistic mean-field model.

  17. A finite element approach to self-consistent field theory calculations of multiblock polymers

    CERN Document Server

    Ackerman, David M; Fredrickson, Glenn H; Ganapathysubramanian, Baskar

    2016-01-01

    Self-consistent field theory (SCFT) has proven to be a powerful tool for modeling equilibrium microstructures of soft materials, particularly for multiblock polymers. A very successful approach to numerically solving the SCFT set of equations is based on using a spectral approach. While widely successful, this approach has limitations especially in the context of current technologically relevant applications. These limitations include non-trivial approaches for modeling complex geometries, difficulties in extending to non-periodic domains, as well as non-trivial extensions for spatial adaptivity. As a viable alternative to spectral schemes, we develop a finite element formulation of the SCFT paradigm for calculating equilibrium polymer morphologies. We discuss the formulation and address implementation challenges that ensure accuracy and efficiency. We explore higher order chain contour steppers that are efficiently implemented with Richardson Extrapolation. This approach is highly scalable and suitable for s...

  18. Numerical Self-Consistent Field Theory of Flat and Curved Polymer Thin Films

    Science.gov (United States)

    Chantawansri, Tanya L.; Garcia-Cervera, Carlos J.; Ceniceros, Hector D.; Fredrickson, Glenn H.

    2008-03-01

    Using self-consistent field theory, we explore the numerical methods and boundary conditions involved in modeling the self-assembly of inhomogeneous polymer thin films deposited on flat and curved substrates. The model is simulated using a fourth-order accurate spectral collocation method first used by Cochran et al. [Macromolecules 2006, 39, 2449-2451] to model bulk polymeric systems, but where we apply finite difference approximations and non-periodic boundary conditions for the film in the direction normal to the substrate. Boundary conditions are employed to model experimentally relevant substrate conditions such as a ``neutral'' or attractive bounding surface. For a neutral surface where the substrate has no preferential attraction to either polymer segment, it is appropriate to utilize Neumann boundary conditions, while a surface with a preferential attraction can be modeled using Robins or mixed boundary conditions.

  19. General second order complete active space self-consistent-field solver for large-scale systems

    CERN Document Server

    Sun, Qiming

    2016-01-01

    One challenge of the complete active space self-consistent field (CASSCF) program is to solve the transition metal complexes which are typically medium or large-size molecular systems with large active space. We present an AO-driven second order CASSCF solver to efficiently handle systems which have a large number of AO functions and many active orbitals. This solver allows user to replace the active space Full CI solver with any multiconfigurational solver without breaking the quadratic convergence feature. We demonstrate the capability of the CASSCF solver with the study of Fe(ii)-porphine ground state using DMRG-CASSCF method for 22 electrons in 27 active orbitals and 3000 basis functions.

  20. Second-Order Perturbation Theory for Generalized Active Space Self-Consistent-Field Wave Functions.

    Science.gov (United States)

    Ma, Dongxia; Li Manni, Giovanni; Olsen, Jeppe; Gagliardi, Laura

    2016-07-12

    A multireference second-order perturbation theory approach based on the generalized active space self-consistent-field (GASSCF) wave function is presented. Compared with the complete active space (CAS) and restricted active space (RAS) wave functions, GAS wave functions are more flexible and can employ larger active spaces and/or different truncations of the configuration interaction expansion. With GASSCF, one can explore chemical systems that are not affordable with either CASSCF or RASSCF. Perturbation theory to second order on top of GAS wave functions (GASPT2) has been implemented to recover the remaining electron correlation. The method has been benchmarked by computing the chromium dimer ground-state potential energy curve. These calculations show that GASPT2 gives results similar to CASPT2 even with a configuration interaction expansion much smaller than the corresponding CAS expansion.

  1. Representation independent algorithms for molecular response calculations in time-dependent self-consistent field theories

    Energy Technology Data Exchange (ETDEWEB)

    Tretiak, Sergei [Los Alamos National Laboratory

    2008-01-01

    Four different numerical algorithms suitable for a linear scaling implementation of time-dependent Hartree-Fock and Kohn-Sham self-consistent field theories are examined. We compare the performance of modified Lanczos, Arooldi, Davidson, and Rayleigh quotient iterative procedures to solve the random-phase approximation (RPA) (non-Hermitian) and Tamm-Dancoff approximation (TDA) (Hermitian) eigenvalue equations in the molecular orbital-free framework. Semiempirical Hamiltonian models are used to numerically benchmark algorithms for the computation of excited states of realistic molecular systems (conjugated polymers and carbon nanotubes). Convergence behavior and stability are tested with respect to a numerical noise imposed to simulate linear scaling conditions. The results single out the most suitable procedures for linear scaling large-scale time-dependent perturbation theory calculations of electronic excitations.

  2. Wetting of polymer liquids: Monte Carlo simulations and self-consistent field calculations

    CERN Document Server

    Müller, M

    2003-01-01

    Using Monte Carlo simulations and self-consistent field (SCF) theory we study the surface and interface properties of a coarse grained off-lattice model. In the simulations we employ the grand canonical ensemble together with a reweighting scheme in order to measure surface and interface free energies and discuss various methods for accurately locating the wetting transition. In the SCF theory, we use a partial enumeration scheme to incorporate single-chain properties on all length scales and use a weighted density functional for the excess free energy. The results of various forms of the density functional are compared quantitatively to the simulation results. For the theory to be accurate, it is important to decompose the free energy functional into a repulsive and an attractive part, with different approximations for the two parts. Measuring the effective interface potential for our coarse grained model we explore routes for controlling the equilibrium wetting properties. (i) Coating of the substrate by an...

  3. Delta self-consistent field method to obtain potential energy surfaces of excited molecules on surfaces

    DEFF Research Database (Denmark)

    Gavnholt, Jeppe; Olsen, Thomas; Engelund, Mads;

    2008-01-01

    We present a modification of the Delta self-consistent field (Delta SCF) method of calculating energies of excited states in order to make it applicable to resonance calculations of molecules adsorbed on metal surfaces, where the molecular orbitals are highly hybridized. The Delta SCF approximation...... is a density-functional method closely resembling standard density-functional theory (DFT), the only difference being that in Delta SCF one or more electrons are placed in higher lying Kohn-Sham orbitals instead of placing all electrons in the lowest possible orbitals as one does when calculating the ground......-state energy within standard DFT. We extend the Delta SCF method by allowing excited electrons to occupy orbitals which are linear combinations of Kohn-Sham orbitals. With this extra freedom it is possible to place charge locally on adsorbed molecules in the calculations, such that resonance energies can...

  4. Phase diagram of rod-coil diblock copolymer melts by self-consistent field theory

    Science.gov (United States)

    Yan, Dadong; Tang, Jiuzhou; Jiang, Ying; Zhang, Xinghua; Chen, Jeff

    A unified phase diagram is presented for rod-coil diblock copolymer melts in the isotropic phase regime as a function of the asymmetric parameter. The study is based on free-energy calculation, which incorporates three-dimensional spatial variations of the volume fraction with angular dependence. The wormlike-chain model is used in a self-consistent field treatment. Body-centered cubic, A15, hexagonal, gyroid, and lamellar structures where the rod segments are packed inside the convex rod-coil interface are found stable. As the conformational asymmetric parameter increases, the A15 phase region expands and the gyroid phase region reduces. The stability of the structures is analyzed by concepts such as packing frustration, spinodal limit, and interfacial curvature.

  5. Characteristic Feature of Self-Consistent Mean-Field in Level Crossing Region

    CERN Document Server

    Guo, L; Zhao, E G; Guo, Lu; Sakata, Fumihiko; Zhao, En-Guang

    2004-01-01

    A shape change of the self-consistent mean-field induced by a configuration change is discussed within the conventional constrained Hartree-Fock (CHF) theory. It is stressed that a single-particle level crossing dynamics should be treated carefully, because the shape of the mean-field in such a finite many-body system as the nucleus strongly changes depending on its configuration. This situation is clearly shown by applying an adiabatic assumption, where the most energetically favorable single-particle states are assumed to be occupied. The excited HF states and the continuously-connected potential energy curves are given by applying the configuration dictated CHF method. The effect of pairing correlation is discussed in the level crossing region. Triaxial deformed results in our Hartree-Fock-Bogoliubov (HFB) calculation with Gogny force nicely reproduce the available experimental data of Ge isotopes. From our numerical calculation, it is concluded that the CHFB state is more fragile than the CHF state in the...

  6. The iterative self-consistent reaction-field method: The refractive index of pure water

    DEFF Research Database (Denmark)

    Sylvester-Hvid, Kristian O.; Mikkelsen, K. V.; Ratner, M.A.

    2011-01-01

    We present different microscopic models for describing electromagnetic properties of condensed phases and the models involve iterative self-consistent procedures for calculating the properties. We report calculations of the frequency-dependent refractive index of pure water. We investigate...

  7. Self-consistent relativistic QRPA studies of soft modes and spin-isospin resonances in unstable nuclei

    Energy Technology Data Exchange (ETDEWEB)

    Paar, N. [Technische Universitaet Darmstadt, Institut fuer Kernphysik, Darmstadt (Germany); University of Zagreb, Physics Department, Faculty of Science (Croatia); University of Washington, Institute for Nuclear Theory, Seattle (United States); Niksic, T. [University of Zagreb, Physics Department, Faculty of Science (Croatia); University of Washington, Institute for Nuclear Theory, Seattle (United States); Marketin, T.; Vretenar, D. [University of Zagreb, Physics Department, Faculty of Science (Croatia); Ring, P. [Physik-Department der Technischen Universitaet Muenchen, Garching (Germany)

    2005-09-01

    The excitation phenomena in unstable nuclei are investigated in the framework of the relativistic quasiparticle random-phase approximation (RQRPA) in the relativistic Hartree-Bogolyubov model (RHB) which is extended to include effective interactions with explicit density-dependent meson-nucleon couplings. The properties of the pygmy dipole resonance (PDR) are examined in {sup 132}Sn and within isotopic chains, showing that already at moderate proton-neutron asymmetry the PDR peak energy is located above the neutron emission threshold. A method is suggested for determining the size of the neutron skin within an isotopic chain, based on the measurement of the excitation energies of the Gamow-Teller resonance relative to the isobaric analog state. In addition, for the first time the relativistic RHB+RQRPA model, with tensor {omega} meson-nucleon couplings, is employed in calculations of {beta}-decay half-lives of nuclei of the relevance for the r-process. (orig.)

  8. Self-consistent mean-field model for palmitoyloleoylphosphatidylcholine-palmitoyl sphingomyelin-cholesterol lipid bilayers

    Science.gov (United States)

    Tumaneng, Paul W.; Pandit, Sagar A.; Zhao, Guijun; Scott, H. L.

    2011-03-01

    The connection between membrane inhomogeneity and the structural basis of lipid rafts has sparked interest in the lateral organization of model lipid bilayers of two and three components. In an effort to investigate anisotropic lipid distribution in mixed bilayers, a self-consistent mean-field theoretical model is applied to palmitoyloleoylphosphatidylcholine (POPC)-palmitoyl sphingomyelin (PSM)-cholesterol mixtures. The compositional dependence of lateral organization in these mixtures is mapped onto a ternary plot. The model utilizes molecular dynamics simulations to estimate interaction parameters and to construct chain conformation libraries. We find that at some concentration ratios the bilayers separate spatially into regions of higher and lower chain order coinciding with areas enriched with PSM and POPC, respectively. To examine the effect of the asymmetric chain structure of POPC on bilayer lateral inhomogeneity, we consider POPC-lipid interactions with and without angular dependence. Results are compared with experimental data and with results from a similar model for mixtures of dioleoylphosphatidylcholine, steroyl sphingomyelin, and cholesterol.

  9. A priori complete active space self consistent field localized orbitals: an application on linear polyenes

    Science.gov (United States)

    Angeli, Celestino; Sparta, Manuel; Cimiraglia, Renzo

    2006-03-01

    A recently proposed a priori localization technique is used to exploit the possibility to reduce the number of active orbitals in a Complete Active Space Self Consistent Field calculation. The work relies on the fact that the new approach allows a strict control on the nature of the active orbitals and therefore makes it possible to include in the active space only the relevant orbitals. The idea is tested on the calculation of the energy barrier for rigid rotation of linear polyenes. In order to obtain a relevant set of data, a number of possible rotations around double bonds have been considered in the ethylene, butadiene, hexatriene, octatetraene, decapentaene, dodecahexaene molecules. The possibility to reduce the dimension of the active space has been investigated, considering for each possible rotation different active spaces ranging from the minimal dimension of 2 electrons in 2 π orbitals to the π-complete space. The results show that the rigid isomerization in the polyene molecules can be described with a negligible loss in accuracy with active spaces no larger than ten orbitals and ten electrons. In the special case of the rotation around the terminal double bond, the space can be further reduced to six orbitals and six electrons with a large decrease of the computational cost. An interesting summation rule has been found and verified for the stabilization of the energy barriers as a function of the dimension of the conjugated lateral chains and of the dimension of the active space.

  10. SELF-CONSISTENT FIELD MODEL OF BRUSHES FORMED BY ROOT-TETHERED DENDRONS

    Directory of Open Access Journals (Sweden)

    E. B. Zhulina

    2015-05-01

    Full Text Available We present an analytical self-consistent field (scf theory that describes planar brushes formed by regularly branched root-tethered dendrons of the second and third generations. The developed approach gives the possibility for calculation of the scf molecular potential acting at monomers of the tethered chains. In the linear elasticity regime for stretched polymers, the molecular potential has a parabolic shape with the parameter k depending on architectural parameters of tethered macromolecules: polymerization degrees of spacers, branching functionalities, and number of generations. For dendrons of the second generation, we formulate a general equation for parameter k and analyze how variations in the architectural parameters of these dendrons affect the molecular potential. For dendrons of the third generation, an analytical expression for parameter k is available only for symmetric macromolecules with equal lengths of all spacers and equal branching functionalities in all generations. We analyze how the thickness of dendron brush in a good solvent is affected by variations in the chain architecture. Results of the developed scf theory are compared with predictions of boxlike scaling model. We demonstrate that in the limit of high branching functionalities, the results of both approaches become consistent if the value of exponent bin boxlike model is put to unity.In conclusion, we briefly discuss the systems to which the developed scf theory is applicable. These are: planar and concave spherical and cylindrical brushes under various solvent conditions (including solvent-free melted brushes and brush-like layers of ionic (polyelectrolyte dendrons.

  11. A finite element approach to self-consistent field theory calculations of multiblock polymers

    Science.gov (United States)

    Ackerman, David M.; Delaney, Kris; Fredrickson, Glenn H.; Ganapathysubramanian, Baskar

    2017-02-01

    Self-consistent field theory (SCFT) has proven to be a powerful tool for modeling equilibrium microstructures of soft materials, particularly for multiblock polymers. A very successful approach to numerically solving the SCFT set of equations is based on using a spectral approach. While widely successful, this approach has limitations especially in the context of current technologically relevant applications. These limitations include non-trivial approaches for modeling complex geometries, difficulties in extending to non-periodic domains, as well as non-trivial extensions for spatial adaptivity. As a viable alternative to spectral schemes, we develop a finite element formulation of the SCFT paradigm for calculating equilibrium polymer morphologies. We discuss the formulation and address implementation challenges that ensure accuracy and efficiency. We explore higher order chain contour steppers that are efficiently implemented with Richardson Extrapolation. This approach is highly scalable and suitable for systems with arbitrary shapes. We show spatial and temporal convergence and illustrate scaling on up to 2048 cores. Finally, we illustrate confinement effects for selected complex geometries. This has implications for materials design for nanoscale applications where dimensions are such that equilibrium morphologies dramatically differ from the bulk phases.

  12. Resonant Acceleration of Electrons in Combined Self-Consistent Quasistatic Electromagnetic Fields and Intense Laser Fields

    Institute of Scientific and Technical Information of China (English)

    CHEN Fen-Ce; HE Xian-Tu; SHENG Zheng-Mao; QIAO Bin; ZHANG Hong

    2006-01-01

    @@ Using the single electron model, the acceleration of electrons in combined circularly polarized intense laser fields and the spontaneous quasistatic fields (including axial and azimuthal magnetic fields, the axial and transverse electric fields) produced in intense laser plasma interaction is investigated analytically and numerically by fitting the proper parameters of the quasistatic fields based on the data from the experiment and numerical calculation.A new resonant condition is given. It is found that the resonance acceleration of electron depends not only on laser field, but also on the bounce frequency oscillating in the quasistatic magnetic field and electric field. The net energy gained by electron does not increase monotonously with axial electric field, but there are some optimal axial electric fields.

  13. Self-Consistent Model of Magnetospheric Electric Field, Ring Current, Plasmasphere, and Electromagnetic Ion Cyclotron Waves: Initial Results

    Science.gov (United States)

    Gamayunov, K. V.; Khazanov, G. V.; Liemohn, M. W.; Fok, M.-C.; Ridley, A. J.

    2009-01-01

    Further development of our self-consistent model of interacting ring current (RC) ions and electromagnetic ion cyclotron (EMIC) waves is presented. This model incorporates large scale magnetosphere-ionosphere coupling and treats self-consistently not only EMIC waves and RC ions, but also the magnetospheric electric field, RC, and plasmasphere. Initial simulations indicate that the region beyond geostationary orbit should be included in the simulation of the magnetosphere-ionosphere coupling. Additionally, a self-consistent description, based on first principles, of the ionospheric conductance is required. These initial simulations further show that in order to model the EMIC wave distribution and wave spectral properties accurately, the plasmasphere should also be simulated self-consistently, since its fine structure requires as much care as that of the RC. Finally, an effect of the finite time needed to reestablish a new potential pattern throughout the ionosphere and to communicate between the ionosphere and the equatorial magnetosphere cannot be ignored.

  14. Stationary self-consistent distributions for a charged particle beam in the longitudinal magnetic field

    Science.gov (United States)

    Drivotin, O. I.; Ovsyannikov, D. A.

    2016-09-01

    A review of analytical solutions of the Vlasov equation for a beam of charged particles is given. These results are analyzed on the basis of a unified approach developed by the authors. In the context of this method, a space of integrals of motion is introduced in which the integrals of motion of particles are considered as coordinates. In this case, specifying a self-consistent distribution is reduced to defining a distribution density in this space. This approach allows us to simplify the construction and analysis of different self-consistent distributions. In particular, it is possible, in some cases, to derive new solutions by considering linear combinations of well-known solutions. This approach also makes it possible in many cases to give a visual geometric representation of self-consistent distributions in the space of integrals of motion.

  15. Bicontinuous Phases in Diblock Copolymer/Homopolymer Blends: Simulation and Self-Consistent Field Theory

    KAUST Repository

    Martínez-Veracoechea, Francisco J.

    2009-03-10

    A combination of particle-based simulations and self-consistent field theory (SCFT) is used to study the stabilization of multiple ordered bicontinuous phases in blends of a diblock copolymer (DBC) and a homopolymer. The double-diamond phase (DD) and plumber\\'s nightmare phase (P) were spontaneously formed in the range of homopolymer volume fraction simulated via coarse-grained molecular dynamics. To the best of our knowledge, this is the first time that such phases have been obtained in continuum-space molecular simulations of DBC systems. Though tentative phase boundaries were delineated via free-energy calculations, macrophase separation could not be satisfactorily assessed within the framework of particle-based simulations. Therefore, SCFT was used to explore the DBC/homopolymer phase diagram in more detail, showing that although in many cases two-phase coexistence of a DBC-rich phase and a homopolymer-rich phase does precede the stability of complex bicontinuous phases the DD phase can be stable in a relatively wide region of the phase diagram. Whereas the P phase was always metastable with respect to macrophase separation under the thermodynamic conditions explored with SCFT, it was sometimes nearly stable, suggesting that full stability could be achieved in other unexplored regions of parameter space. Moreover, even the predicted DD- and P-phase metastability regions were located significantly far from the spinodal line, suggesting that these phases could be observed in experiments as "long-lived" metastable phases under those conditions. This conjecture is also consistent with large-system molecular dynamics simulations that showed that the time scale of mesophase formation is much faster than that of macrophase separation. © 2009 American Chemical Society.

  16. Investigation of electron-atom/molecule scattering resonances: Two complex multiconfigurational self-consistent field approaches

    Energy Technology Data Exchange (ETDEWEB)

    Samanta, Kousik [Department of Chemistry, Rice University, Houston, TX 77005 (United States); Yeager, Danny L. [Department of Chemistry, Texas A and M University, College Station, TX 77843 (United States)

    2015-01-22

    Resonances are temporarily bound states which lie in the continuum part of the Hamiltonian. If the electronic coordinates of the Hamiltonian are scaled (“dilated”) by a complex parameter, η = αe{sup iθ} (α, θ real), then its complex eigenvalues represent the scattering states (resonant and non-resonant) while the eigenvalues corresponding to the bound states and the ionization and the excitation thresholds remain real and unmodified. These make the study of these transient species amenable to the bound state methods. We developed a quadratically convergent multiconfigurational self-consistent field method (MCSCF), a well-established bound-state technique, combined with a dilated Hamiltonian to investigate resonances. This is made possible by the adoption of a second quantization algebra suitable for a set of “complex conjugate biorthonormal” spin orbitals and a modified step-length constraining algorithm to control the walk on the complex energy hypersurface while searching for the stationary point using a multidimensional Newton-Raphson scheme. We present our computational results for the {sup 2}PBe{sup −} shape resonances using two different computationally efficient methods that utilize complex scaled MCSCF (i.e., CMCSCF). These two methods are to straightforwardly use CMCSCF energy differences and to obtain energy differences using an approximation to the complex multiconfigurational electron propagator. It is found that, differing from previous computational studies by others, there are actually two {sup 2}PBe{sup −} shape resonances very close in energy. In addition, N{sub 2} resonances are examined using one of these methods.

  17. A 3D Self-Consistent, Analytical Model for Longitudinal Plasma Oscillation in a Relativistic Electron Beam

    CERN Document Server

    Geloni, G; Schneidmiller, E; Yurkov, M V

    2004-01-01

    Longitudinal plasma oscillations are becoming a subject of great interest for XFEL physics in connection with LSC microbunching instability[1] and certain pump-probe synchronization schemes[2]. In the present paper we developed the first exact analytical treatment for longitudinal oscillations within an axis-symmetric, (relativistic) electron beam, which can be used as a primary standard for benchmarking space-charge simulation codes. Also, this result is per se of obvious theoretical relevance as it constitutes one of the few exact solutions for the evolution of charged particles under the action of self-interactions.

  18. Linking lipid architecture to bilayer structure and mechanics using self-consistent field modelling

    Energy Technology Data Exchange (ETDEWEB)

    Pera, H.; Kleijn, J. M.; Leermakers, F. A. M., E-mail: Frans.leermakers@wur.nl [Laboratory of Physical Chemistry and Colloid Science, Wageningen University, Dreijenplein 6, 6307 HB Wageningen (Netherlands)

    2014-02-14

    To understand how lipid architecture determines the lipid bilayer structure and its mechanics, we implement a molecularly detailed model that uses the self-consistent field theory. This numerical model accurately predicts parameters such as Helfrichs mean and Gaussian bending modulus k{sub c} and k{sup ¯} and the preferred monolayer curvature J{sub 0}{sup m}, and also delivers structural membrane properties like the core thickness, and head group position and orientation. We studied how these mechanical parameters vary with system variations, such as lipid tail length, membrane composition, and those parameters that control the lipid tail and head group solvent quality. For the membrane composition, negatively charged phosphatidylglycerol (PG) or zwitterionic, phosphatidylcholine (PC), and -ethanolamine (PE) lipids were used. In line with experimental findings, we find that the values of k{sub c} and the area compression modulus k{sub A} are always positive. They respond similarly to parameters that affect the core thickness, but differently to parameters that affect the head group properties. We found that the trends for k{sup ¯} and J{sub 0}{sup m} can be rationalised by the concept of Israelachivili's surfactant packing parameter, and that both k{sup ¯} and J{sub 0}{sup m} change sign with relevant parameter changes. Although typically k{sup ¯}<0, membranes can form stable cubic phases when the Gaussian bending modulus becomes positive, which occurs with membranes composed of PC lipids with long tails. Similarly, negative monolayer curvatures appear when a small head group such as PE is combined with long lipid tails, which hints towards the stability of inverse hexagonal phases at the cost of the bilayer topology. To prevent the destabilisation of bilayers, PG lipids can be mixed into these PC or PE lipid membranes. Progressive loading of bilayers with PG lipids lead to highly charged membranes, resulting in J{sub 0}{sup m}≫0, especially at low ionic

  19. Dynamic self-consistent field theory of inhomogeneous complex fluids under shear

    Science.gov (United States)

    Mihajlovic, Maja Lazar

    Understanding and predicting the interplay between morphology and rheology of sheared, inhomogeneous, complex fluids is of great importance. Yet the modeling of such phenomena is in its infancy. We have developed a novel dynamic self-consistent field (DSCF) theory that makes possible a detailed computational study of such phenomena. Our DSCF theory couples the time evolution of chain conformation statistics with probabilistic transport equations for volume fractions and momenta, based on local conservation laws formulated on a segmental scale. To generate chain conformation statistics, we are using a modification of the lattice random walk formalism of Scheutjens and Fleer. Their static SCF theory is limited to equilibrium systems, since probability distributions are obtained by free energy minimization, assuming isotropic Gaussian chain conformations. In contrast, our DSCF approach accounts for explicit time evolution of the segmental and (anisotropic) conditional stepping probabilities used for generating chain conformations. We have applied the DSCF model to a variety of isothermal inhomogenous fluids containing homopolymers, block copolymers and colloidal particles. In all the simulations, the system is equilibrated before the onset of a steady shear at the walls. Our results suggest that, on short time scales, the velocity evolution resembles shock wave propagation. In the course of time, the amplitude of the shock waves is viscously damped, giving rise to a Couette-like steady state velocity profile. This is also reflected in the temporal evolution of the tensor of the second moment of the end-to-end vector and the dissipative stress tensor. The two- and three-component polymer blends (with a diblock copolymer as the third component) exhibit the interfacial velocity and viscosity slip. The addition of a diblock copolymer suppresses the velocity, and therefore the viscosity slip. Colloidal particles suspended in a simple fluid exhibit layering near the walls

  20. Self-consistent electric field effect on electron transport of ECH plasmas

    Energy Technology Data Exchange (ETDEWEB)

    Chan, V.S. [General Atomics, San Diego, CA (United States); Murakami, S.

    1999-02-01

    An algorithm is proposed which treats the ECH generated potential in a self-consistent way, by extending the Monte-Carlo Fokker-Planck method used by Murakami [S. Murakami et al., Proc. 17th IAEA Fusion Energy Conference, Yokohama, 1998 (International Atomic Energy Agency, Vienna, in press), paper CN-69/TH2/1]. The additional physics is expected to influence the transport of both thermal and suprathermal electrons in a helical toroidal system. (author)

  1. Pearl-necklace structures in core-shell molecular brushes: Experiments, Monte Carlo simulations and self-consistent field modeling

    NARCIS (Netherlands)

    Polotsky, A.; Charlaganov, M.; Xu, Y.P.; Leermakers, F.A.M.; Daoud, M.; Muller, A.H.E.; Dotera, T.; Borisov, O.V.

    2008-01-01

    We present theoretical arguments and experimental evidence for a longitudinal instability in core-shell cylindrical polymer brushes with a solvophobic inner (core) block and a solvophilic outer (shell) block in selective solvents. The two-gradient self-consistent field Scheutjens-Fleer (SCF-SF)

  2. Interaction of cholesterol-like molecules in polyunsaturated phosphatidylcholine lipid bilayers as revealed by a self-consistent field theory

    NARCIS (Netherlands)

    Leermakers, F.A.M.; Rabinovich, A.L.

    2007-01-01

    Cholesterol is one of the most abundant components in biological membranes. In this paper we apply a detailed state-of-the-art self-consistent field (SCF) theory to predict the influence of cholesterol-look-alikes in the bilayer composed of 1-stearoyl-2-docosahexaenoyl-sn-glycero-3-phosphatidylcholi

  3. Self-consistent field modeling of non-ionic surfactants at the silica-water interface: Incorporating molecular detail

    NARCIS (Netherlands)

    Postmus, B.R.; Leermakers, F.A.M.; Cohen Stuart, M.A.

    2008-01-01

    We have constructed a model to predict the properties of non-ionic (alkyl-ethylene oxide) (C(n)E(m)) surfactants, both in aqueous solutions and near a silica surface, based upon the self-consistent field theory using the Scheutjens-Fleer discretisation scheme. The system has the pH and the ionic

  4. Time-dependent restricted-active-space self-consistent-field theory for bosonic many-body systems

    Science.gov (United States)

    Lévêque, Camille; Bojer Madsen, Lars

    2017-04-01

    We develop an ab initio time-dependent wavefunction based theory for the description of a many-body system of cold interacting bosons. Like the multi-configurational time-dependent Hartree method for bosons (MCTDHB), the theory is based on a configurational interaction Ansatz for the many-body wavefunction with time-dependent self-consistent-field orbitals. The theory generalizes the MCTDHB method by incorporating restrictions on the active space of the orbital excitations. The restrictions are specified based on the physical situation at hand. The equations of motion of this time-dependent restricted-active-space self-consistent-field (TD-RASSCF) theory are derived. The similarity between the formal development of the theory for bosons and fermions is discussed. The restrictions on the active space allow the theory to be evaluated under conditions where other wavefunction based methods due to exponential scaling in the numerical effort cannot, and to clearly identify the excitations that are important for an accurate description, significantly beyond the mean-field approach. For ground state calculations we find it to be important to allow a few particles to have the freedom to move in many orbitals, an insight facilitated by the flexibility of the restricted-active-space Ansatz. Moreover, we find that a high accuracy can be obtained by including only even excitations in the many-body self-consistent-field wavefunction. Time-dependent simulations of harmonically trapped bosons subject to a quenching of their noncontact interaction, show failure of the mean-field Gross-Pitaevskii approach within a fraction of a harmonic oscillation period. The TD-RASSCF theory remains accurate at much reduced computational cost compared to the MCTDHB method. Exploring the effect of changes of the restricted-active-space allows us to identify that even self-consistent-field excitations are mainly responsible for the accuracy of the method.

  5. Two-way self-consistent simulation of the inner magnetosphere driven by realistic electric and magnetic fields

    Science.gov (United States)

    Ilie, Raluca; Liemohn, Michael; Toth, Gabor

    2014-05-01

    The geomagnetic storm of August 6, 2011 is examined using the two-way self consistent coupling between the kinetic Hot Electron and Ion Drift Integrator (HEIDI) model, the Block Adaptive Tree Solar Wind Roes-Type Scheme (BATS-R-US) MHD model and the Ridley Ionospheric Model (RIM) through the Space Weather Modeling Framework (SWMF). HEIDI solves the time dependent, gyration and bounce-averaged kinetic equation for the phase space density of different ring current species and computes full pitch angle distributions for all local times and radial distances. This model was generalized to accommodate arbitrary magnetic fields and through the coupling with the SWMF it obtains magnetic field description along with plasma distribution at the model boundaries from the BATS-R-US model within the SWMF. Electric field self-consistency is assured by the passing of convection potentials from the Ridley Ionosphere Model (RIM) within SWMF. Our study tests the various levels of coupling between the three models, highlighting the role the magnetic field, plasma sheet conditions and the cross polar cap potential play in the formation and evolution of the ring current. We use the results of the coupled HEIDI, BATSRUS and RIM models during disturbed conditions to study the importance of a kinetic self-consistent approach to the description of geospace.

  6. Third-order Douglas-Kroll self-consistent field energies for the neutral atoms H to Uuo.

    Science.gov (United States)

    Saito, Shiro L

    2009-02-21

    Third-order Douglas-Kroll self-consistent field (DK3-SCF) calculations with a finite-nucleus model were carried out for the neutral atoms H to Uuo, and DK3-SCF energies were obtained for them. The basis set used was the B-spline set. The parameters of the B-spline set were determined so as to reproduce the SQR-SCF limit energies given by Gaussian-type functions (GTFs). The SQR-SCF is a self-consistent field calculation with a simplified first-order Douglas-Kroll Hamiltonian (the "SQR" Hamiltonian) and can be carried out exactly with GTFs. The DK3-SCF energies given by this B-spline set should be highly accurate. A comparison is made with the DK3-SCF energies of Nakajima and Hirao [J. Chem. Phys. 116, 8270 (2002).

  7. The Plumber’s Nightmare Phase in Diblock Copolymer/Homopolymer Blends. A Self-Consistent Field Theory Study.

    KAUST Repository

    Martinez-Veracoechea, Francisco J.

    2009-11-24

    Using self-consistent field theory, the Plumber\\'s Nightmare and the double diamond phases are predicted to be stable in a finite region of phase diagrams for blends of AB diblock copolymer (DBC) and A-component homopolymer. To the best of our knowledge, this is the first time that the P phase has been predicted to be stable using self-consistent field theory. The stabilization is achieved by tuning the composition or conformational asymmetry of the DBC chain, and the architecture or length of the homopolymer. The basic features of the phase diagrams are the same in all cases studied, suggesting a general type of behavior for these systems. Finally, it is noted that the homopolymer length should be a convenient variable to stabilize bicontinuous phases in experiments. © 2009 American Chemical Society.

  8. Multiconfiguration self-consistent-field calculation of the dipole moment function of CO/X 1 sigma +/

    Science.gov (United States)

    Billingsley, F. P., II; Krauss, M.

    1974-01-01

    Using the optimized valence configurations (OVC) multiconfiguration self-consistent-field (MCSCF) method, the dipole moment function for the ground state of CO in the vicinity of the equilibrium internuclear distance has been calculated. The OVC MCSCF calculation results are compared with existing Hartree-Fock and configuration interaction treatments of this molecule at single points and also the dipole moment function deduced from experimental infrared intensities. A general prescription for constructing OVC wavefunctions for diatomic molecules is also presented.

  9. Self-consistent electric field-induced dipole interaction of colloidal spheres, cubes, rods, and dumbbells

    NARCIS (Netherlands)

    Kwaadgras, Bas W.; Van Roij, René; Dijkstra, Marjolein

    2014-01-01

    When calculating the interaction between electric field-induced dipoles, the dipole moments are often taken to be equal to their polarizability multiplied by the external electric field. However, this approach is not exact, since it does not take into account the fact that particles with a dipole mo

  10. Time-dependent complete-active-space self-consistent-field method for atoms: Application to high-harmonic generation

    CERN Document Server

    Sato, Takeshi; Brezinova, Iva; Lackner, Fabian; Nagele, Stefan; Burgdorfer, Joachim

    2016-01-01

    We present the numerical implementation of the time-dependent complete-active-space self-consistent-field (TD-CASSCF) method [Phys. Rev. A, 88, 023402 (2013)] for atoms driven by a strong linearly polarized laser pulse. The present implementation treats the problem in its full dimensionality and introduces a gauge-invariant frozen-core approximation, an efficient evaluation of the Coulomb mean field scaling linearly with the number of basis functions, and a split-operator method specifically designed for stable propagation of stiff spatial derivative operators. We apply this method to high-harmonic generation in helium, beryllium, and neon and explore the role of electron correlations.

  11. Self-consistent evolution of plasma discharge and electromagnetic fields in a microwave pulse compressor

    Energy Technology Data Exchange (ETDEWEB)

    Shlapakovski, A. S.; Beilin, L.; Krasik, Ya. E. [Physics Department, Technion 32000 Haifa (Israel); Hadas, Y. [Department of Applied Physics, Rafael, POBox 2250, Haifa 31021 (Israel); Schamiloglu, E. [Department of Electrical and Computer Engineering, University of New Mexico, Albuquerque, New Mexico 87131 (United States)

    2015-07-15

    Nanosecond-scale evolution of plasma and RF electromagnetic fields during the release of energy from a microwave pulse compressor with a plasma interference switch was investigated numerically using the code MAGIC. The plasma was simulated in the scope of the gas conductivity model in MAGIC. The compressor embodied an S-band cavity and H-plane waveguide tee with a shorted side arm filled with pressurized gas. In a simplified approach, the gas discharge was initiated by setting an external ionization rate in a layer crossing the side arm waveguide in the location of the electric field antinode. It was found that with increasing ionization rate, the microwave energy absorbed by the plasma in the first few nanoseconds increases, but the absorption for the whole duration of energy release, on the contrary, decreases. In a hybrid approach modeling laser ignition of the discharge, seed electrons were set around the electric field antinode. In this case, the plasma extends along the field forming a filament and the plasma density increases up to the level at which the electric field within the plasma decreases due to the skin effect. Then, the avalanche rate decreases but the density still rises until the microwave energy release begins and the electric field becomes insufficient to support the avalanche process. The extraction of the microwave pulse limits its own power by terminating the rise of the plasma density and filament length. For efficient extraction, a sufficiently long filament of dense plasma must have sufficient time to be formed.

  12. Self-consistent evolution of plasma discharge and electromagnetic fields in a microwave pulse compressor

    Science.gov (United States)

    Shlapakovski, A. S.; Beilin, L.; Hadas, Y.; Schamiloglu, E.; Krasik, Ya. E.

    2015-07-01

    Nanosecond-scale evolution of plasma and RF electromagnetic fields during the release of energy from a microwave pulse compressor with a plasma interference switch was investigated numerically using the code MAGIC. The plasma was simulated in the scope of the gas conductivity model in MAGIC. The compressor embodied an S-band cavity and H-plane waveguide tee with a shorted side arm filled with pressurized gas. In a simplified approach, the gas discharge was initiated by setting an external ionization rate in a layer crossing the side arm waveguide in the location of the electric field antinode. It was found that with increasing ionization rate, the microwave energy absorbed by the plasma in the first few nanoseconds increases, but the absorption for the whole duration of energy release, on the contrary, decreases. In a hybrid approach modeling laser ignition of the discharge, seed electrons were set around the electric field antinode. In this case, the plasma extends along the field forming a filament and the plasma density increases up to the level at which the electric field within the plasma decreases due to the skin effect. Then, the avalanche rate decreases but the density still rises until the microwave energy release begins and the electric field becomes insufficient to support the avalanche process. The extraction of the microwave pulse limits its own power by terminating the rise of the plasma density and filament length. For efficient extraction, a sufficiently long filament of dense plasma must have sufficient time to be formed.

  13. Self-consistent density functional calculations of the crystal field levels in lanthanide and actinide dioxides

    Science.gov (United States)

    Zhou, Fei; Ozoliņš, Vidvuds

    2012-02-01

    Using a recently developed method combining a nonspherical self-interaction corrected LDA + U scheme and an on-site multibody Hamiltonian [Phys. Rev. BPRBMDO1098-012110.1103/PhysRevB.83.085106 83, 085106 (2011)], we calculate the crystal field parameters and crystal field (CF) excitation levels of f-element dioxides in the fluorite structure with fn electronic configurations, including n=1 (PaO2, PrO2), n=2 (UO2), n=3 (NpO2), and n=4 (PuO2). It is shown that good agreement with experimental data (within approximately 10-20 meV) can be obtained in all cases. The properties of the multielectron CF ground states are analyzed.

  14. Self consistent kinetic simulations of SPT and HEMP thrusters including the near-field plume region

    CERN Document Server

    Matyash, K; Mutzke, A; Kalentev, O; Taccogna, F; Koch, N; Schirra, M

    2009-01-01

    The Particle-in-Cell (PIC) method was used to study two different ion thruster concepts - Stationary Plasma Thrusters (SPT) and High Efficiency Multistage Plasma Thrusters (HEMP-T), in particular the plasma properties in the discharge chamber due to the different magnetic field configurations. Special attention was paid to the simulation of plasma particle fluxes on the thrusters channel surfaces. In both cases, PIC proved itself as a powerful tool, delivering important insight into the basic physics of the different thruster concepts. The simulations demonstrated that the new HEMP thruster concept allows for a high thermal efficiency due to both minimal energy dissipation and high acceleration efficiency. In the HEMP thruster the plasma contact to the wall is limited only to very small areas of the magnetic field cusps, which results in much smaller ion energy flux to the thruster channel surface as compared to SPT. The erosion yields for dielectric discharge channel walls of SPT and HEMP thrusters were calc...

  15. Coexistence of nuclear shapes: self-consistent mean-field and beyond

    CERN Document Server

    Li, Zhipan; Vretenar, Dario

    2015-01-01

    A quantitative analysis of the evolution of nuclear shapes and shape phase transitions, including regions of short-lived nuclei that are becoming accessible in experiments at radioactive-beam facilities, necessitate accurate modeling of the underlying nucleonic dynamics. Important theoretical advances have recently been made in studies of complex shapes and the corresponding excitation spectra and electromagnetic decay patterns, especially in the "beyond mean-field" framework based on nuclear density functionals. Interesting applications include studies of shape evolution and coexistence in N = 28 isotones, the structure of lowest $0^+$ excitations in deformed N $\\approx$ 90 rare-earth nuclei, and quadrupole and octupole shape transitions in thorium isotopes.

  16. Self-consistent field theory simulations of polymers on arbitrary domains

    Science.gov (United States)

    Ouaknin, Gaddiel; Laachi, Nabil; Delaney, Kris; Fredrickson, Glenn H.; Gibou, Frederic

    2016-12-01

    We introduce a framework for simulating the mesoscale self-assembly of block copolymers in arbitrary confined geometries subject to Neumann boundary conditions. We employ a hybrid finite difference/volume approach to discretize the mean-field equations on an irregular domain represented implicitly by a level-set function. The numerical treatment of the Neumann boundary conditions is sharp, i.e. it avoids an artificial smearing in the irregular domain boundary. This strategy enables the study of self-assembly in confined domains and enables the computation of physically meaningful quantities at the domain interface. In addition, we employ adaptive grids encoded with Quad-/Oc-trees in parallel to automatically refine the grid where the statistical fields vary rapidly as well as at the boundary of the confined domain. This approach results in a significant reduction in the number of degrees of freedom and makes the simulations in arbitrary domains using effective boundary conditions computationally efficient in terms of both speed and memory requirement. Finally, in the case of regular periodic domains, where pseudo-spectral approaches are superior to finite differences in terms of CPU time and accuracy, we use the adaptive strategy to store chain propagators, reducing the memory footprint without loss of accuracy in computed physical observables.

  17. SCF and CI calculations of the dipole moment function of ozone. [Self-Consistent Field and Configuration-Interaction

    Science.gov (United States)

    Curtiss, L. A.; Langhoff, S. R.; Carney, G. D.

    1979-01-01

    The constant and linear terms in a Taylor series expansion of the dipole moment function of the ground state of ozone are calculated with Cartesian Gaussian basis sets ranging in quality from minimal to double zeta plus polarization. Results are presented at both the self-consistent field and configuration-interaction levels. Although the algebraic signs of the linear dipole moment derivatives are all established to be positive, the absolute magnitudes of these quantities, as well as the infrared intensities calculated from them, vary considerably with the level of theory.

  18. Time-dependent restricted-active-space self-consistent-field theory for laser-driven many-electron dynamics

    DEFF Research Database (Denmark)

    Miyagi, Haruhide; Madsen, Lars Bojer

    2013-01-01

    We present the time-dependent restricted-active-space self-consistent-field (TD-RASSCF) theory as a framework for the time-dependent many-electron problem. The theory generalizes the multiconfigurational time-dependent Hartree-Fock (MCTDHF) theory by incorporating the restricted-active-space scheme...... well known in time-independent quantum chemistry. Optimization of the orbitals as well as the expansion coefficients at each time step makes it possible to construct the wave function accurately while using only a relatively small number of electronic configurations. In numerical calculations of high...

  19. Self-Consistent Procedure For Treatment Of The Ionization Dynamics Of Rydberg Atoms Approaching Solid Surfaces In The Electric Field

    Science.gov (United States)

    Nedeljkovic, N. N.; Božnic, D. K.; Dojcilovic, R. J.; Pajovic, J. D.

    2010-07-01

    The self-consistent procedure for the analysis of the ionization dynamics of slow hydrogenlike Rydberg atoms approaching solid surface in a weak electric field has been developed. The complex energy eigenvalue problem is solved in the critical region of the ion-surface distances R using an etalon equation method. The problem of motion of a representative member of the atomic beam is resolved by including the R-dependent expression for the perpendicular velocity into the expression for the ionization probability iteratively. The results of the procedure were employed to calculate the averaged ionization probabilities which were compared to the available experimental results.

  20. Self-consistent field theory of collisions: Orbital equations with asymptotic sources and self-averaged potentials

    Science.gov (United States)

    Hahn, Y. K.

    2014-12-01

    The self-consistent field theory of collisions is formulated, incorporating the unique dynamics generated by the self-averaged potentials. The bound state Hartree-Fock approach is extended for the first time to scattering states, by properly resolving the principal difficulties of non-integrable continuum orbitals and imposing complex asymptotic conditions. The recently developed asymptotic source theory provides the natural theoretical basis, as the asymptotic conditions are completely transferred to the source terms and the new scattering function is made fullyintegrable. The scattering solutions can then be directly expressed in terms of bound state HF configurations, establishing the relationship between the bound and scattering state solutions. Alternatively, the integrable spin orbitals are generated by constructing the individual orbital equations that contain asymptotic sources and self-averaged potentials. However, the orbital energies are not determined by the equations, and a special channel energy fixing procedure is developed to secure the solutions. It is also shown that the variational construction of the orbital equations has intrinsic ambiguities that are generally associated with the self-consistent approach. On the other hand, when a small subset of open channels is included in the source term, the solutions are only partiallyintegrable, but the individual open channels can then be treated more simply by properly selecting the orbital energies. The configuration mixing and channel coupling are then necessary to complete the solution. The new theory improves the earlier continuum HF model.

  1. Self-consistent mean field theory studies of the thermodynamics and quantum spin dynamics of magnetic Skyrmions.

    Science.gov (United States)

    Wieser, R

    2017-05-04

    A self-consistent mean field theory is introduced and used to investigate the thermodynamics and spin dynamics of an S  =  1 quantum spin system with a magnetic Skyrmion. The temperature dependence of the Skyrmion profile as well as the phase diagram are calculated. In addition, the spin dynamics of a magnetic Skyrmion is described by solving the time dependent Schrödinger equation with additional damping term. The Skyrmion annihilation process driven by an electric field is used to compare the trajectories of the quantum mechanical simulation with a semi-classical description for the spin expectation values using a differential equation similar to the classical Landau-Lifshitz-Gilbert equation.

  2. Hierarchical expansion of the kinetic energy operator in curvilinear coordinates for the vibrational self-consistent field method.

    Science.gov (United States)

    Strobusch, D; Scheurer, Ch

    2011-09-28

    A new hierarchical expansion of the kinetic energy operator in curvilinear coordinates is presented and modified vibrational self-consistent field (VSCF) equations are derived including all kinematic effects within the mean field approximation. The new concept for the kinetic energy operator is based on many-body expansions for all G matrix elements and its determinant. As a test application VSCF computations were performed on the H(2)O(2) molecule using an analytic potential (PCPSDE) and different hierarchical approximations for the kinetic energy operator. The results indicate that coordinate-dependent reduced masses account for the largest part of the kinetic energy. Neither kinematic couplings nor derivatives of the G matrix nor its determinant had significant effects on the VSCF energies. Only the zero-point value of the pseudopotential yields an offset to absolute energies which, however, is irrelevant for spectroscopic problems.

  3. Self-consistent field theory and numerical scheme for calculating the phase diagram of wormlike diblock copolymers

    Science.gov (United States)

    Jiang, Ying; Chen, Jeff Z. Y.

    2013-10-01

    This paper concerns establishing a theoretical basis and numerical scheme for studying the phase behavior of AB diblock copolymers made of wormlike chains. The general idea of a self-consistent field theory is the combination of the mean-field approach together with a statistical weight that describes the configurational properties of a polymer chain. In recent years, this approach has been extensively used for structural prediction of block copolymers, based on the Gaussian-model description of a polymer chain. The wormlike-chain model has played an important role in the description of polymer systems, covering the semiflexible-to-rod crossover of the polymer properties and the highly stretching regime, which the Gaussian-chain model has difficulties to describe. Although the idea of developing a self-consistent field theory for wormlike chains could be traced back to early development in polymer physics, the solution of such a theory has been limited due to technical difficulties. In particular, a challenge has been to develop a numerical algorithm enabling the calculation of the phase diagram containing three-dimensional structures for wormlike AB diblock copolymers. This paper describes a computational algorithm that combines a number of numerical tricks, which can be used for such a calculation. A phase diagram covering major parameter areas was constructed for the wormlike-chain system and reported by us, where the ratio between the total length and the persistence length of a constituent polymer is suggested as another tuning parameter for the microphase-separated structures; all detailed technical issues are carefully addressed in the current paper.

  4. Extended Lagrangian Born-Oppenheimer molecular dynamics in the limit of vanishing self-consistent field optimization.

    Science.gov (United States)

    Souvatzis, Petros; Niklasson, Anders M N

    2013-12-07

    We present an efficient general approach to first principles molecular dynamics simulations based on extended Lagrangian Born-Oppenheimer molecular dynamics [A. M. N. Niklasson, Phys. Rev. Lett. 100, 123004 (2008)] in the limit of vanishing self-consistent field optimization. The reduction of the optimization requirement reduces the computational cost to a minimum, but without causing any significant loss of accuracy or long-term energy drift. The optimization-free first principles molecular dynamics requires only one single diagonalization per time step, but is still able to provide trajectories at the same level of accuracy as "exact," fully converged, Born-Oppenheimer molecular dynamics simulations. The optimization-free limit of extended Lagrangian Born-Oppenheimer molecular dynamics therefore represents an ideal starting point for robust and efficient first principles quantum mechanical molecular dynamics simulations.

  5. Elliptic Preconditioner for Accelerating the Self-Consistent Field Iteration in Kohn--Sham Density Functional Theory

    Energy Technology Data Exchange (ETDEWEB)

    Lin, Lin [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Computational Research Division; Yang, Chao [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Computational Research Division

    2013-10-28

    We discuss techniques for accelerating the self consistent field (SCF) iteration for solving the Kohn-Sham equations. These techniques are all based on constructing approximations to the inverse of the Jacobian associated with a fixed point map satisfied by the total potential. They can be viewed as preconditioners for a fixed point iteration. We point out different requirements for constructing preconditioners for insulating and metallic systems respectively, and discuss how to construct preconditioners to keep the convergence rate of the fixed point iteration independent of the size of the atomistic system. We propose a new preconditioner that can treat insulating and metallic system in a unified way. The new preconditioner, which we call an elliptic preconditioner, is constructed by solving an elliptic partial differential equation. The elliptic preconditioner is shown to be more effective in accelerating the convergence of a fixed point iteration than the existing approaches for large inhomogeneous systems at low temperature.

  6. Analytical gradients of the state-average complete active space self-consistent field method with density fitting

    Energy Technology Data Exchange (ETDEWEB)

    Delcey, Mickaël G. [Department of Chemistry – Ångström, The Theoretical Chemistry Programme, Uppsala University, P.O. Box 518, 751 20 Uppsala (Sweden); Pedersen, Thomas Bondo [Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Oslo, P.O. Box 1033 Blindern, 0315 Oslo (Norway); Aquilante, Francesco [Department of Chemistry – Ångström, The Theoretical Chemistry Programme, Uppsala University, P.O. Box 518, 751 20 Uppsala (Sweden); Dipartimento di chimica “G. Ciamician,” Università di Bologna, V. F. Selmi 2, 40126 Bologna (Italy); Lindh, Roland, E-mail: roland.lindh@kemi.uu.se [Department of Chemistry – Ångström, The Theoretical Chemistry Programme, Uppsala University, P.O. Box 518, 751 20 Uppsala (Sweden); Uppsala Center for Computational Chemistry - UC_3, Uppsala University, P.O. Box 518, 751 20 Uppsala (Sweden)

    2015-07-28

    An efficient implementation of the state-averaged complete active space self-consistent field (SA-CASSCF) gradients employing density fitting (DF) is presented. The DF allows a reduction both in scaling and prefactors of the different steps involved. The performance of the algorithm is demonstrated on a set of molecules ranging up to an iron-Heme b complex which with its 79 atoms and 811 basis functions is to our knowledge the largest SA-CASSCF gradient computed. For smaller systems where the conventional code could still be used as a reference, both the linear response calculation and the gradient formation showed a clear timing reduction and the overall cost of a geometry optimization is typically reduced by more than one order of magnitude while the accuracy loss is negligible.

  7. On the full exploitation of symmetry in periodic (as well as molecular) self-consistent-field ab initio calculations

    Energy Technology Data Exchange (ETDEWEB)

    Orlando, Roberto, E-mail: roberto.orlando@unito.it; Erba, Alessandro; Dovesi, Roberto [Dipartimento di Chimica, Università di Torino and NIS, Nanostructured Interfaces and Surfaces, Centre of Excellence, Via P. Giuria 7, 10125 Torino (Italy); De La Pierre, Marco [Dipartimento di Chimica, Università di Torino and NIS, Nanostructured Interfaces and Surfaces, Centre of Excellence, Via P. Giuria 7, 10125 Torino (Italy); Nanochemistry Research Institute, Department of Chemistry, Curtin University, GPO Box U1987, Perth, WA 6845 (Australia); Zicovich-Wilson, Claudio M. [Facultad de Ciencias, Universidad Autónoma del Estado de Morelos, Av. Universidad, 1001, Col. Chamilpa, 62209 Cuernavaca (Morelos) (Mexico)

    2014-09-14

    Use of symmetry can dramatically reduce the computational cost (running time and memory allocation) of self-consistent-field ab initio calculations for molecular and crystalline systems. Crucial for running time is symmetry exploitation in the evaluation of one- and two-electron integrals, diagonalization of the Fock matrix at selected points in reciprocal space, reconstruction of the density matrix. As regards memory allocation, full square matrices (overlap, Fock, and density) in the Atomic Orbital (AO) basis are avoided and a direct transformation from the packed AO to the symmetry adapted crystalline orbital basis is performed, so that the largest matrix to be handled has the size of the largest sub-block in the latter basis. Quantitative examples, referring to the implementation in the CRYSTAL code, are given for high symmetry families of compounds such as carbon fullerenes and nanotubes.

  8. Time-dependent restricted-active-space self-consistent-field theory for laser-driven many-electron dynamics

    DEFF Research Database (Denmark)

    Miyagi, Haruhide; Madsen, Lars Bojer

    2013-01-01

    We present the time-dependent restricted-active-space self-consistent-field (TD-RASSCF) theory as a framework for the time-dependent many-electron problem. The theory generalizes the multiconfigurational time-dependent Hartree-Fock (MCTDHF) theory by incorporating the restricted-active-space scheme...... well known in time-independent quantum chemistry. Optimization of the orbitals as well as the expansion coefficients at each time step makes it possible to construct the wave function accurately while using only a relatively small number of electronic configurations. In numerical calculations of high......-order harmonic generation spectra of a one-dimensional model of atomic beryllium interacting with a strong laser pulse, the TD-RASSCF method is reasonably accurate while largely reducing the computational complexity. The TD-RASSCF method has the potential to treat large atoms and molecules beyond the capability...

  9. Analytic gradients for Mukherjee's multireference coupled-cluster method using two-configurational self-consistent-field orbitals

    Science.gov (United States)

    Jagau, Thomas-C.; Prochnow, Eric; Evangelista, Francesco A.; Gauss, Jürgen

    2010-04-01

    Analytic gradients for the state-specific multireference coupled-cluster method suggested by Mahapatra et al. [Mol. Phys. 94, 157 (1998)] (Mk-MRCC) are reported within the singles and doubles approximation using two-configurational self-consistent field (TCSCF) orbitals. The present implementation extends our previous work on Mk-MRCC gradients [E. Prochnow et al., J. Chem. Phys. 131, 064109 (2009)] which is based on restricted Hartree-Fock orbitals and consequently the main focus of the present paper is on the treatment of orbital relaxation at the TCSCF level using coupled-perturbed TCSCF theory. Geometry optimizations on m-arynes and nitrenes are presented to illustrate the influence of the orbitals on the computed equilibrium structures. The results are compared to those obtained at the single-reference coupled-cluster singles and doubles and at the Mk-MRCC singles and doubles level of theory when using restricted Hartree-Fock orbitals.

  10. Largely Reduced Grid Densities in a Vibrational Self-Consistent Field Treatment Do Not Significantly Impact the ResultingWavenumbers

    Directory of Open Access Journals (Sweden)

    Oliver M. D. Lutz

    2014-12-01

    Full Text Available Especially for larger molecules relevant to life sciences, vibrational self-consistent field (VSCF calculations can become unmanageably demanding even when only first and second order potential coupling terms are considered. This paper investigates to what extent the grid density of the VSCF’s underlying potential energy surface can be reduced without sacrificing accuracy of the resulting wavenumbers. Including single-mode and pair contributions, a reduction to eight points per mode did not introduce a significant deviation but improved the computational efficiency by a factor of four. A mean unsigned deviation of 1.3% from the experiment could be maintained for the fifteen molecules under investigation and the approach was found to be applicable to rigid, semi-rigid and soft vibrational problems likewise. Deprotonated phosphoserine, stabilized by two intramolecular hydrogen bonds, was investigated as an exemplary application.

  11. A self-consistent field study of diblock copolymer/charged particle system morphologies for nanofiltration membranes

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Bo; Ye, Xianggui; Edwards, Brian J., E-mail: bje@utk.edu [Materials Research and Innovation Laboratory (MRAIL), Department of Chemical and Biomolecular Engineering, University of Tennessee, Knoxville, Tennessee 37996 (United States)

    2013-12-28

    A combination of self-consistent field theory and density functional theory was used to examine the stable, 3-dimensional equilibrium morphologies formed by diblock copolymers with a tethered nanoparticle attached either between the two blocks or at the end of one of the blocks. Both neutral and interacting particles were examined, with and without favorable/unfavorable energetic potentials between the particles and the block segments. The phase diagrams of the various systems were constructed, allowing the identification of three types of ordered mesophases composed of lamellae, hexagonally packed cylinders, and spheroids. In particular, we examined the conditions under which the mesophases could be generated wherein the tethered particles were primarily located within the interface between the two blocks of the copolymer. Key factors influencing these properties were determined to be the particle position along the diblock chain, the interaction potentials of the blocks and particles, the block copolymer composition, and molecular weight of the copolymer.

  12. TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field

    Science.gov (United States)

    Dziedzic, Jacek; Mao, Yuezhi; Shao, Yihan; Ponder, Jay; Head-Gordon, Teresa; Head-Gordon, Martin; Skylaris, Chris-Kriton

    2016-09-01

    We present a novel quantum mechanical/molecular mechanics (QM/MM) approach in which a quantum subsystem is coupled to a classical subsystem described by the AMOEBA polarizable force field. Our approach permits mutual polarization between the QM and MM subsystems, effected through multipolar electrostatics. Self-consistency is achieved for both the QM and MM subsystems through a total energy minimization scheme. We provide an expression for the Hamiltonian of the coupled QM/MM system, which we minimize using gradient methods. The QM subsystem is described by the onetep linear-scaling DFT approach, which makes use of strictly localized orbitals expressed in a set of periodic sinc basis functions equivalent to plane waves. The MM subsystem is described by the multipolar, polarizable force field AMOEBA, as implemented in tinker. Distributed multipole analysis is used to obtain, on the fly, a classical representation of the QM subsystem in terms of atom-centered multipoles. This auxiliary representation is used for all polarization interactions between QM and MM, allowing us to treat them on the same footing as in AMOEBA. We validate our method in tests of solute-solvent interaction energies, for neutral and charged molecules, demonstrating the simultaneous optimization of the quantum and classical degrees of freedom. Encouragingly, we find that the inclusion of explicit polarization in the MM part of QM/MM improves the agreement with fully QM calculations.

  13. Self-consistent field theoretic simulations of amphiphilic triblock copolymer solutions: Polymer concentration and chain length effects

    Directory of Open Access Journals (Sweden)

    X.-G. Han

    2014-06-01

    Full Text Available Using the self-consistent field lattice model, polymer concentration φP and chain length N (keeping the length ratio of hydrophobic to hydrophilic blocks constant the effects on temperature-dependent behavior of micelles are studied, in amphiphilic symmetric ABA triblock copolymer solutions. When chain length is increased, at fixed φP, micelles occur at higher temperature. The variations of average volume fraction of stickers φcos and the lattice site numbers Ncols at the micellar cores with temperature are dependent on N and φP, which demonstrates that the aggregation of micelles depends on N and φP. Moreover, when φP is increased, firstly a peak appears on the curve of specific heat CV for unimer-micelle transition, and then in addition a primary peak, the secondary peak, which results from the remicellization, is observed on the curve of CV. For a long chain, in intermediate and high concentration regimes, the shape of specific heat peak markedly changes, and the peak tends to be a more broad peak. Finally, the aggregation behavior of micelles is explained by the aggregation way of amphiphilic triblock copolymer. The obtained results are helpful in understanding the micellar aggregation process.

  14. An efficient and stable hybrid extended Lagrangian/self-consistent field scheme for solving classical mutual induction

    Energy Technology Data Exchange (ETDEWEB)

    Albaugh, Alex [Department of Chemical and Biomolecular Engineering, University of California, Berkeley, California 94720 (United States); Demerdash, Omar [Department of Chemistry, University of California, Berkeley, California 94720 (United States); Head-Gordon, Teresa, E-mail: thg@berkeley.edu [Department of Chemical and Biomolecular Engineering, University of California, Berkeley, California 94720 (United States); Department of Chemistry, University of California, Berkeley, California 94720 (United States); Department of Bioengineering, University of California, Berkeley, California 94720 (United States); Chemical Sciences Division, Lawrence Berkeley National Laboratory, University of California, Berkeley, California 94720 (United States)

    2015-11-07

    We have adapted a hybrid extended Lagrangian self-consistent field (EL/SCF) approach, developed for time reversible Born Oppenheimer molecular dynamics for quantum electronic degrees of freedom, to the problem of classical polarization. In this context, the initial guess for the mutual induction calculation is treated by auxiliary induced dipole variables evolved via a time-reversible velocity Verlet scheme. However, we find numerical instability, which is manifested as an accumulation in the auxiliary velocity variables, that in turn results in an unacceptable increase in the number of SCF cycles to meet even loose convergence tolerances for the real induced dipoles over the course of a 1 ns trajectory of the AMOEBA14 water model. By diagnosing the numerical instability as a problem of resonances that corrupt the dynamics, we introduce a simple thermostating scheme, illustrated using Berendsen weak coupling and Nose-Hoover chain thermostats, applied to the auxiliary dipole velocities. We find that the inertial EL/SCF (iEL/SCF) method provides superior energy conservation with less stringent convergence thresholds and a correspondingly small number of SCF cycles, to reproduce all properties of the polarization model in the NVT and NVE ensembles accurately. Our iEL/SCF approach is a clear improvement over standard SCF approaches to classical mutual induction calculations and would be worth investigating for application to ab initio molecular dynamics as well.

  15. Accurate X-Ray Spectral Predictions: An Advanced Self-Consistent-Field Approach Inspired by Many-Body Perturbation Theory

    Science.gov (United States)

    Liang, Yufeng; Vinson, John; Pemmaraju, Sri; Drisdell, Walter S.; Shirley, Eric L.; Prendergast, David

    2017-03-01

    Constrained-occupancy delta-self-consistent-field (Δ SCF ) methods and many-body perturbation theories (MBPT) are two strategies for obtaining electronic excitations from first principles. Using the two distinct approaches, we study the O 1 s core excitations that have become increasingly important for characterizing transition-metal oxides and understanding strong electronic correlation. The Δ SCF approach, in its current single-particle form, systematically underestimates the pre-edge intensity for chosen oxides, despite its success in weakly correlated systems. By contrast, the Bethe-Salpeter equation within MBPT predicts much better line shapes. This motivates one to reexamine the many-electron dynamics of x-ray excitations. We find that the single-particle Δ SCF approach can be rectified by explicitly calculating many-electron transition amplitudes, producing x-ray spectra in excellent agreement with experiments. This study paves the way to accurately predict x-ray near-edge spectral fingerprints for physics and materials science beyond the Bethe-Salpether equation.

  16. Thermodynamics of a Compressible Maier-Saupe Model Based on the Self-Consistent Field Theory of Wormlike Polymer

    Directory of Open Access Journals (Sweden)

    Ying Jiang

    2017-02-01

    Full Text Available This paper presents a theoretical formalism for describing systems of semiflexible polymers, which can have density variations due to finite compressibility and exhibit an isotropic-nematic transition. The molecular architecture of the semiflexible polymers is described by a continuum wormlike-chain model. The non-bonded interactions are described through a functional of two collective variables, the local density and local segmental orientation tensor. In particular, the functional depends quadratically on local density-variations and includes a Maier–Saupe-type term to deal with the orientational ordering. The specified density-dependence stems from a free energy expansion, where the free energy of an isotropic and homogeneous homopolymer melt at some fixed density serves as a reference state. Using this framework, a self-consistent field theory is developed, which produces a Helmholtz free energy that can be used for the calculation of the thermodynamics of the system. The thermodynamic properties are analysed as functions of the compressibility of the model, for values of the compressibility realizable in mesoscopic simulations with soft interactions and in actual polymeric materials.

  17. Complex microstructures of ABC triblock copolymer thin films directed by polymer brushes based on self-consistent field theory.

    Science.gov (United States)

    Jiang, Zhibin; Xu, Chang; Qiu, Yu Dong; Wang, Xiaoliang; Zhou, Dongshan; Xue, Gi

    2014-01-01

    The morphology and the phase diagram of ABC triblock copolymer thin film directed by polymer brushes are investigated by the self-consistent field theory in three dimensions. The polymer brushes coated on the substrate can be used as a good soft template to tailor the morphology of the block copolymer thin films compared with those on the hard substrates. The polymer brush is identical with the middle block B. By continuously changing the composition of the block copolymer, the phase diagrams are constructed for three cases with the fixed film thickness and the brush density: identical interaction parameters, frustrated and non-frustrated cases. Some ordered complex morphologies are observed: parallel lamellar phase with hexagonally packed pores at surfaces (LAM3 (ll) -HFs), perpendicular lamellar phase with cylinders at the interface (LAM(⊥)-CI), and perpendicular hexagonally packed cylinders phase with rings at the interface (C2 (⊥)-RI). A desired direction (perpendicular or parallel to the coated surfaces) of lamellar phases or cylindrical phases can be obtained by varying the composition and the interactions between different blocks. The phase diagram of ABC triblock copolymer thin film wetted between the polymer brush-coated surfaces is very useful in designing the directed pattern of ABC triblock copolymer thin film.

  18. A Magnetohydrodynamic Model of The M87 Jet. II. Self-consistent Quad-shock Jet Model for Optical Relativistic Motions and Particle Acceleration

    CERN Document Server

    Nakamura, Masanori

    2014-01-01

    We describe a new paradigm for understanding both relativistic motions and particle acceleration in the M87 jet: a magnetically dominated relativistic flow that naturally produces four relativistic magnetohydrodynamic (MHD) shocks (forward/reverse fast and slow modes). We apply this model to a set of optical super- and subluminal motions discovered by Biretta and coworkers with the {\\em Hubble Space Telescope} during 1994 -- 1998. The model concept consists of ejection of a {\\em single} relativistic Poynting jet, which possesses a coherent helical (poloidal + toroidal) magnetic component, at the remarkably flaring point HST-1. We are able to reproduce quantitatively proper motions of components seen in the {\\em optical} observations of HST-1 with the same model we used previously to describe similar features in radio VLBI observations in 2005 -- 2006. This indicates that the quad relativistic MHD shock model can be applied generally to recurring pairs of super/subluminal knots ejected from the upstream edge o...

  19. Maier-Saupe model of polymer nematics: Comparing free energies calculated with Self Consistent Field theory and Monte Carlo simulations

    Science.gov (United States)

    Greco, Cristina; Jiang, Ying; Chen, Jeff Z. Y.; Kremer, Kurt; Daoulas, Kostas Ch.

    2016-11-01

    Self Consistent Field (SCF) theory serves as an efficient tool for studying mesoscale structure and thermodynamics of polymeric liquid crystals (LC). We investigate how some of the intrinsic approximations of SCF affect the description of the thermodynamics of polymeric LC, using a coarse-grained model. Polymer nematics are represented as discrete worm-like chains (WLC) where non-bonded interactions are defined combining an isotropic repulsive and an anisotropic attractive Maier-Saupe (MS) potential. The range of the potentials, σ, controls the strength of correlations due to non-bonded interactions. Increasing σ (which can be seen as an increase of coarse-graining) while preserving the integrated strength of the potentials reduces correlations. The model is studied with particle-based Monte Carlo (MC) simulations and SCF theory which uses partial enumeration to describe discrete WLC. In MC simulations the Helmholtz free energy is calculated as a function of strength of MS interactions to obtain reference thermodynamic data. To calculate the free energy of the nematic branch with respect to the disordered melt, we employ a special thermodynamic integration (TI) scheme invoking an external field to bypass the first-order isotropic-nematic transition. Methodological aspects which have not been discussed in earlier implementations of the TI to LC are considered. Special attention is given to the rotational Goldstone mode. The free-energy landscape in MC and SCF is directly compared. For moderate σ the differences highlight the importance of local non-bonded orientation correlations between segments, which SCF neglects. Simple renormalization of parameters in SCF cannot compensate the missing correlations. Increasing σ reduces correlations and SCF reproduces well the free energy in MC simulations.

  20. Time-dependent multiconfiguration self-consistent-field method based on occupation restricted multiple active space model for multielectron dynamics in intense laser fields

    CERN Document Server

    Sato, Takeshi

    2014-01-01

    The time-dependent multiconfiguration self-consistent-field method based on the occupation-restricted multiple active space model is proposed (TD-ORMAS) for multielectron dynamics in intense laser fields. Extending the previously proposed time-dependent complete-active-space self-consistent-field method [TD-CASSCF; Phys. Rev. A, {\\bf 88}, 023402 (2013)], which divides the occupied orbitals into core and active orbitals, the TD-ORMAS method {\\it further} subdivides the active orbitals into an arbitrary number of subgroups, and poses the {\\it occupation restriction} by giving the minimum and maximum number of electrons distributed in each subgroup. This enables highly flexible construction of the configuration interaction (CI) space, allowing a large-active-space simulation of dynamics, e.g., the core excitation or ionization. The equations of motion both for CI coefficients and spatial orbitals are derived based on the time-dependent variational principle, and an efficient algorithm is proposed to solve for th...

  1. Interaction of cholesterol-like molecules in polyunsaturated phosphatidylcholine lipid bilayers as revealed by a self-consistent field theory

    Science.gov (United States)

    Leermakers, F. A. M.; Rabinovich, A. L.

    2007-09-01

    Cholesterol is one of the most abundant components in biological membranes. In this paper we apply a detailed state-of-the-art self-consistent field (SCF) theory to predict the influence of cholesterol-look-alikes in the bilayer composed of 1-stearoyl-2-docosahexaenoyl-sn-glycero-3-phosphatidylcholine ( 18:0/22:6ω3cis PC) lipids with a polyunsaturated 22:6 and a fully saturated 18:0 tail. The cholesterol-like molecule is composed of a hydroxyl group, a rigid chain fragment with length n segments and a branched semiflexible moiety with methylene side groups. We vary both the length of the rigid fragment in the cholesterol-look-alikes and their mole fraction in the tensionless bilayers. We find that these additives significantly increase the order of the saturated tails, but influence the conformational properties of the unsaturated tail much less. With increasing loading the bilayer thickness and the area available per PC head group increase. The hydroxyl group anchors close to the membrane-water interface, but with increasing loading the distribution of this polar group widens. The orientational order of the rigid part is high and we conclude that the cholesterol has significant mobility in the normal direction in the hydrophobic region of the bilayer indicating that one singly hydroxyl group is giving only a weak anchoring to the water-interface. Cholesterol-look-alikes increase the fluctuation of the tail ends and decrease the interdigitation of the tails. Several of our predictions correspond to molecular dynamics (MD) simulation results, but there are also important differences. Most notably the cholesterol-look-alikes can visit the membrane symmetry-plane more easily in SCF than in MD. Possible reasons for this are discussed.

  2. The exact solution of self-consistent equations in the scanning near-field optic microscopy problem

    DEFF Research Database (Denmark)

    Lozovski, Valeri; Bozhevolnyi, Sergey I.

    1999-01-01

    The macroscopic approach that allows one to obtain an exact solution of the self-consistent equation of the Lippmann-Schwinger type is developed. The main idea of our method consist in usage of diagram technque for exact summation of the infinite series corresponding to the iteration procedure fo...

  3. Electromagnetic self-consistent field initialization and fluid advance techniques for hybrid-kinetic PWFA code Architect

    Science.gov (United States)

    Massimo, F.; Marocchino, A.; Rossi, A. R.

    2016-09-01

    The realization of Plasma Wakefield Acceleration experiments with high quality of the accelerated bunches requires an increasing number of numerical simulations to perform first-order assessments for the experimental design and online-analysis of the experimental results. Particle in Cell codes are the state-of-the-art tools to study the beam-plasma interaction mechanism, but due to their requirements in terms of number of cores and computational time makes them unsuitable for quick parametric scans. Considerable interest has been shown thus in methods which reduce the computational time needed for the simulation of plasma acceleration. Such methods include the use of hybrid kinetic-fluid models, which treat the relativistic bunches as in a PIC code and the background plasma electrons as a fluid. A technique to properly initialize the bunch electromagnetic fields in the time explicit hybrid kinetic-fluid code Architect is presented, as well the implementation of the Flux Corrected Transport scheme for the fluid equations integrated in the code.

  4. Self-Consistent Field Theory for the Design of Thermoplastic Elastomers from Miktoarm Block Copolymer - Homopolymer Blends

    Science.gov (United States)

    Hamilton, Andrew Lawrence

    We have used self-consistent field theory to study the morphological characteristics of blends of miktoarm block copolymers and homopolymers. More specifically, we have studied the effects of segregation strength, miktoarm block copolymer composition, and homopolymer size and volume fraction on the phase diagrams of these systems. A15 domains with discrete A-monomer spherical domains were found to be stable with A-monomer loading fractions of at least as high as 52%. Hexagonally-packed cylindrical domains were found to be stable at A-monomer loadings of at least as high as 72%. These findings represent a significant improvement from the loading fractions of 43% and 60% reported by Lynd et al. for spherical and cylindrical domains in neat miktoarm block copolymers, respectively. It is also quite possible that even greater loading fractions are achievable in systems too large for our simulations. These results predict exciting new materials for next-generation thermoplastic elastomers, since the ideal TPE has a large loading of A monomers in discrete, crystalline or glassy domains, surrounded by a continuous matrix of elastomeric B domains. Additionally, we have performed SCFT simulations modelled after experimental blends of polystyrene and polyisoprene-based miktoarm block copolymers and homopolymers. Certain experimental samples showed fascinating new "bricks and mortar" phases and swollen asymmetric lamellar phases. In both cases, the A domains are highly swollen with homopolymer, forcing the miktoarm block copolymer to segregate near the interface and adopt the role of a surfactant. The resulting structures maintain separate A and B domains, but lack long-range order. While it is not possible to study these mesophases using SCFT, since they lack long-range order and therefore well-defined symmetry, our SCFT results show the onset of macrophase separation at similar homopolymer loadings, for both the bricks and mortar phases and the highly swollen lamellae. This

  5. On the comparisons between dissipative particle dynamics simulations and self-consistent field calculations of diblock copolymer microphase separation

    Science.gov (United States)

    Sandhu, Paramvir; Zong, Jing; Yang, Delian; Wang, Qiang

    2013-05-01

    To highlight the importance of quantitative and parameter-fitting-free comparisons among different models/methods, we revisited the comparisons made by Groot and Madden [J. Chem. Phys. 108, 8713 (1998), 10.1063/1.476300] and Chen et al. [J. Chem. Phys. 122, 104907 (2005), 10.1063/1.1860351] between their dissipative particle dynamics (DPD) simulations of the DPD model and the self-consistent field (SCF) calculations of the "standard" model done by Matsen and Bates [Macromolecules 29, 1091 (1996), 10.1021/ma951138i] for diblock copolymer (DBC) A-B melts. The small values of the invariant degree of polymerization used in the DPD simulations do not justify the use of the fluctuation theory of Fredrickson and Helfand [J. Chem. Phys. 87, 697 (1987), 10.1063/1.453566] by Groot and Madden, and their fitting between the DPD interaction parameters and the Flory-Huggins χ parameter in the "standard" model also has no rigorous basis. Even with their use of the fluctuation theory and the parameter-fitting, we do not find the "quantitative match" for the order-disorder transition of symmetric DBC claimed by Groot and Madden. For lamellar and cylindrical structures, we find that the system fluctuations/correlations decrease the bulk period and greatly suppress the large depletion of the total segmental density at the A-B interfaces as well as its oscillations in A- and B-domains predicted by our SCF calculations of the DPD model. At all values of the A-block volume fractions in the copolymer f (which are integer multiples of 0.1), our SCF calculations give the same sequence of phase transitions with varying χN as the "standard" model, where N denotes the number of segments on each DBC chain. All phase boundaries, however, are shifted to higher χN due to the finite interaction range in the DPD model, except at f = 0.1 (and 0.9), where χN at the transition between the disordered phase and the spheres arranged on a body-centered cubic lattice is lower due to N = 10 in the DPD

  6. The Local Field Factor and Microscopic Cascading: A Self-Consistent Method Applied to Confined Systems of Molecules

    CERN Document Server

    Dawson, Nathan J

    2011-01-01

    We use a simplified self-consistent method to address nonlinear-optical cascading phenomena, which shows added microscopic cascading contributions in high-ordered nonlinear susceptibilities through fifth order. These cascading terms in the microscopic regime encompass all possible scalar cascading configurations. The imposition of geometric constraints further influences the predicted cascading contributions and opens up additional design parameters for nonlinear-optical materials. These results are used in approximating the effective fifth-order susceptibility in thin films of C$_{60}$ monomers of varying thickness and concentration.

  7. Self-consistent-field analysis of the micellization of carboxy-modified poly(ethylene oxide)-poly(propylene oxide)-poly(ethylene oxide) triblock copolymers

    NARCIS (Netherlands)

    Lauw, Y.; Leermakers, F.A.M.; Cohen Stuart, M.A.

    2006-01-01

    The micellization properties of carboxy-modified Pluronics P85 (poly(ethylene oxide)-poly(propylene oxide)-poly(ethylene oxide) (PEO-PPO-PEO) triblock copolymers) are investigated by means of a molecularly realistic self-consistent-field theory. We consider the, so-called, carboxylic acid

  8. Self-consistent-field analysis of the micellization of carboxy-modified poly(ethylene oxide)-poly(propylene oxide)-poly(ethylene oxide) triblock copolymers

    NARCIS (Netherlands)

    Lauw, Y.; Leermakers, F.A.M.; Cohen Stuart, M.A.

    2006-01-01

    The micellization properties of carboxy-modified Pluronics P85 (poly(ethylene oxide)-poly(propylene oxide)-poly(ethylene oxide) (PEO-PPO-PEO) triblock copolymers) are investigated by means of a molecularly realistic self-consistent-field theory. We consider the, so-called, carboxylic acid end-standi

  9. Time machines and the Principle of Self-Consistency as a consequence of the Principle of Stationary Action; 2, the Cauchy problem for a self-interacting relativistic particle

    CERN Document Server

    Carlini, A

    1996-01-01

    We consider the action principle to derive the classical, relativistic motion of a self-interacting particle in a 4-D Lorentzian spacetime containing a wormhole and which allows the existence of closed time-like curves. In particular, we study the case of a pointlike particle subject to a `hard-sphere' self-interaction potential and which can traverse the wormhole an arbitrary number of times, and show that the only possible trajectories for which the classical action is stationary are those which are globally self-consistent. Generically, the multiplicity of these trajectories (defined as the number of self-consistent solutions to the equations of motion beginning with given Cauchy data) is finite, and it becomes infinite if certain constraints on the same initial data are satisfied. This confirms the previous conclusions (for a non-relativistic model) by Echeverria, Klinkhammer and Thorne that the Cauchy initial value problem in the presence of a wormhole `time machine' is classically `ill-posed' (far too m...

  10. A Sparse Self-Consistent Field Algorithm and Its Parallel Implementation: Application to Density-Functional-Based Tight Binding.

    Science.gov (United States)

    Scemama, Anthony; Renon, Nicolas; Rapacioli, Mathias

    2014-06-10

    We present an algorithm and its parallel implementation for solving a self-consistent problem as encountered in Hartree-Fock or density functional theory. The algorithm takes advantage of the sparsity of matrices through the use of local molecular orbitals. The implementation allows one to exploit efficiently modern symmetric multiprocessing (SMP) computer architectures. As a first application, the algorithm is used within the density-functional-based tight binding method, for which most of the computational time is spent in the linear algebra routines (diagonalization of the Fock/Kohn-Sham matrix). We show that with this algorithm (i) single point calculations on very large systems (millions of atoms) can be performed on large SMP machines, (ii) calculations involving intermediate size systems (1000-100 000 atoms) are also strongly accelerated and can run efficiently on standard servers, and (iii) the error on the total energy due to the use of a cutoff in the molecular orbital coefficients can be controlled such that it remains smaller than the SCF convergence criterion.

  11. Second-harmonic generation of solvated molecules using multiconfigurational self-consistent-field quadratic response theory and the polarizable continuum model

    Science.gov (United States)

    Frediani, Luca; Ågren, Hans; Ferrighi, Lara; Ruud, Kenneth

    2005-10-01

    We present the first implementation of the quadratic response function for multiconfigurational self-consistent-field wave functions of solvated molecules described by a polarizable continuum model employing a molecule-shaped cavity. We apply the methodology to the first hyperpolarizability β and, in particular, the second-harmonic generation process for a series of conjugated push-pull oligomers, as well as for para-nitroaniline. The effect of solvation on the dispersion of the hyperpolarizability and the change in the hyperpolarizability for increasing chain length of the oligomers in vacuum and in solution is considered. The effect of a correlated description is analyzed by comparing the Hartree-Fock hyperpolarizabilities to the multiconfigurational self-consistent-field hyperpolarizabilities. The effect of geometry relaxation in the solvent on the properties of the solvated molecules are also investigated.

  12. Second-harmonic generation of solvated molecules using multiconfigurational self-consistent-field quadratic response theory and the polarizable continuum model.

    Science.gov (United States)

    Frediani, Luca; Agren, Hans; Ferrighi, Lara; Ruud, Kenneth

    2005-10-08

    We present the first implementation of the quadratic response function for multiconfigurational self-consistent-field wave functions of solvated molecules described by a polarizable continuum model employing a molecule-shaped cavity. We apply the methodology to the first hyperpolarizability beta and, in particular, the second-harmonic generation process for a series of conjugated push-pull oligomers, as well as for para-nitroaniline. The effect of solvation on the dispersion of the hyperpolarizability and the change in the hyperpolarizability for increasing chain length of the oligomers in vacuum and in solution is considered. The effect of a correlated description is analyzed by comparing the Hartree-Fock hyperpolarizabilities to the multiconfigurational self-consistent-field hyperpolarizabilities. The effect of geometry relaxation in the solvent on the properties of the solvated molecules are also investigated.

  13. Effect of EMIC Wave Normal Angle Distribution on Relativistic Electron Scattering Based on the Newly Developed Self-consistent RC/EMIC Waves Model by Khazanov et al. [2006

    Science.gov (United States)

    Khazanov, G. V.; Gallagher, D. L.; Gamayunov, K.

    2007-01-01

    It is well known that the effects of EMIC waves on RC ion and RB electron dynamics strongly depend on such particle/wave characteristics as the phase-space distribution function, frequency, wave-normal angle, wave energy, and the form of wave spectral energy density. Therefore, realistic characteristics of EMIC waves should be properly determined by modeling the RC-EMIC waves evolution self-consistently. Such a selfconsistent model progressively has been developing by Khaznnov et al. [2002-2006]. It solves a system of two coupled kinetic equations: one equation describes the RC ion dynamics and another equation describes the energy density evolution of EMIC waves. Using this model, we present the effectiveness of relativistic electron scattering and compare our results with previous work in this area of research.

  14. Time Machines and the Principle of Self-Consistency as a Consequence of the Principle of Stationary Action (ii):. the Cauchy Problem for a Self-Interacting Relativistic Particle

    Science.gov (United States)

    Carlini, A.; Novikov, I. D.

    We consider the action principle to derive the classical, relativistic motion of a selfinteracting particle in a 4D Lorentzian spacetime containing a wormhole and which allows the existence of closed time-like curves. In particular, we study the case of a pointlike particle subject to a “hard-sphere” self-interaction potential and which can traverse the wormhole an arbitrary number of times, and show that the only possible trajectories for which the classical action is stationary are those which are globally self-consistent. Generically, the multiplicity of these trajectories (defined as the number of self-consistent solutions to the equations of motion beginning with given Cauchy data) is finite, and it becomes infinite if certain constraints on the same initial data are satisfied. This confirms the previous conclusions (for a nonrelativistic model) by Echeverria, Klinkhammer and Thorne that the Cauchy initial value problem in the presence of a wormhole “time machine” is classically “ill-posed” (far too many solutions). Our results further extend the recent claim by Novikov et al. that the “principle of self-consistency” is a natural consequence of the “principle of minimal action.”

  15. A Guided Self-Consistent-Field Method for Excited-State Wave Function Optimization: Applications to Ligand-Field Transitions in Transition-Metal Complexes.

    Science.gov (United States)

    Peng, Bo; Van Kuiken, Benjamin E; Ding, Feizhi; Li, Xiaosong

    2013-09-10

    A guided self-consistent field (SCF) method is presented in this paper. This method uses the eigenspace update-and-following idea to improve the SCF method for optimizing wave functions that are higher-energy solutions to the Roothaan-Hall equation. In this method, the eigenvectors of the previous SCF step are used to prediagonalize the current Fock/Kohn-Sham matrix, preserving the ordering of orbital occupations. When the subject of interest is an excited state of the same spin symmetry as the ground state, the initial guess of excited wave function is improved with a preconditioning step. The preconditioning step is an SCF iteration applied to the β spin manifold if the initial guess is generated by orbital permutation in the α spin manifold. This simple preconditioning step gives rise to more-stable SCF convergence using the algorithm presented herein. The guided SCF method is used to optimize ligand-field excited states in tetrahedral transition-metal complexes, and calculate ΔSCF excitation energies. The calculated ligand-field transition energies are compared with those obtained from orbital energy differences, linear response time-dependent density functional theory, and experiments. The excitation energies obtained using the method presented in this work show a significant improvement over orbital energy differences and linear response method.

  16. Self-consistent modeling of induced magnetic field in Titan's atmosphere accounting for the generation of Schumann resonance

    Science.gov (United States)

    Béghin, Christian

    2015-02-01

    This model is worked out in the frame of physical mechanisms proposed in previous studies accounting for the generation and the observation of an atypical Schumann Resonance (SR) during the descent of the Huygens Probe in the Titan's atmosphere on 14 January 2005. While Titan is staying inside the subsonic co-rotating magnetosphere of Saturn, a secondary magnetic field carrying an Extremely Low Frequency (ELF) modulation is shown to be generated through ion-acoustic instabilities of the Pedersen current sheets induced at the interface region between the impacting magnetospheric plasma and Titan's ionosphere. The stronger induced magnetic field components are focused within field-aligned arcs-like structures hanging down the current sheets, with minimum amplitude of about 0.3 nT throughout the ramside hemisphere from the ionopause down to the Moon surface, including the icy crust and its interface with a conductive water ocean. The deep penetration of the modulated magnetic field in the atmosphere is thought to be allowed thanks to the force balance between the average temporal variations of thermal and magnetic pressures within the field-aligned arcs. However, there is a first cause of diffusion of the ELF magnetic components, probably due to feeding one, or eventually several SR eigenmodes. A second leakage source is ascribed to a system of eddy-Foucault currents assumed to be induced through the buried water ocean. The amplitude spectrum distribution of the induced ELF magnetic field components inside the SR cavity is found fully consistent with the measurements of the Huygens wave-field strength. Waiting for expected future in-situ exploration of Titan's lower atmosphere and the surface, the Huygens data are the only experimental means available to date for constraining the proposed model.

  17. A self-consistent two-dimensional resistive fluid theory of field-aligned potential structures including charge separation and magnetic and velocity shear

    Science.gov (United States)

    Hesse, Michael; Birn, Joachim; Schindler, Karl

    1990-01-01

    A self-consistent two-fluid theory that includes the magnetic field and shear patterns is developed to model stationary electrostatic structures with field-aligned potential drops. Shear flow is also included in the theory since this seems to be a prominent feature of the structures of interest. In addition, Ohmic dissipation, a Hall term, and pressure gradients in a generalized Ohm's law, modified for cases without quasi-neutrality, are included. In the analytic theory, the electrostatic force is balanced by field-aligned pressure gradients (i.e., thermal effects in the direction of the magnetic field) and by pressure gradients and magnetic stresses in the perpendicular direction. Within this theory, simple examples of applications are presented to demonstrate the kind of solutions resulting from the model. The results show how the effects of charge separation and shear in the magnetic field and the velocity can be combined to form self-consistent structures such as are found to exist above the aurora, suggested also in association with solar flares.

  18. A self-consistent phase-field approach to implicit solvation of charged molecules with Poisson-Boltzmann electrostatics.

    Science.gov (United States)

    Sun, Hui; Wen, Jiayi; Zhao, Yanxiang; Li, Bo; McCammon, J Andrew

    2015-12-28

    Dielectric boundary based implicit-solvent models provide efficient descriptions of coarse-grained effects, particularly the electrostatic effect, of aqueous solvent. Recent years have seen the initial success of a new such model, variational implicit-solvent model (VISM) [Dzubiella, Swanson, and McCammon Phys. Rev. Lett. 96, 087802 (2006) and J. Chem. Phys. 124, 084905 (2006)], in capturing multiple dry and wet hydration states, describing the subtle electrostatic effect in hydrophobic interactions, and providing qualitatively good estimates of solvation free energies. Here, we develop a phase-field VISM to the solvation of charged molecules in aqueous solvent to include more flexibility. In this approach, a stable equilibrium molecular system is described by a phase field that takes one constant value in the solute region and a different constant value in the solvent region, and smoothly changes its value on a thin transition layer representing a smeared solute-solvent interface or dielectric boundary. Such a phase field minimizes an effective solvation free-energy functional that consists of the solute-solvent interfacial energy, solute-solvent van der Waals interaction energy, and electrostatic free energy described by the Poisson-Boltzmann theory. We apply our model and methods to the solvation of single ions, two parallel plates, and protein complexes BphC and p53/MDM2 to demonstrate the capability and efficiency of our approach at different levels. With a diffuse dielectric boundary, our new approach can describe the dielectric asymmetry in the solute-solvent interfacial region. Our theory is developed based on rigorous mathematical studies and is also connected to the Lum-Chandler-Weeks theory (1999). We discuss these connections and possible extensions of our theory and methods.

  19. Efficient linear-scaling calculation of response properties: density matrix-based Laplace-transformed coupled-perturbed self-consistent field theory.

    Science.gov (United States)

    Beer, Matthias; Ochsenfeld, Christian

    2008-06-14

    A density matrix-based Laplace reformulation of coupled-perturbed self-consistent field (CPSCF) theory is presented. It allows a direct, instead of iterative, solution for the integral-independent part of the density matrix-based CPSCF (D-CPSCF) equations [J. Kussmann and C. Ochsenfeld, J. Chem. Phys. 127, 054103 (2007)]. In this way, the matrix-multiplication overhead compared to molecular orbital-based solutions is reduced to a minimum, while at the same time, the linear-scaling behavior of D-CPSCF theory is preserved. The present Laplace-based equation solver is expected to be of general applicability.

  20. First- and second-order transitions for a superconducting cylinder in a magnetic field obtained from a self-consistent solution of the Ginzburg-Landau equations

    Energy Technology Data Exchange (ETDEWEB)

    Zharkov, G. F.

    2001-06-01

    Based on self-consistent solution of nonlinear GL equations, the phase boundary is found, which divides the regions of first- and second-order phase transitions to normal state of a superconducting cylinder of radius R, placed in magnetic field and remaining in the state of fixed vorticity m. This boundary is a complicated function of the parameters (m,R,{kappa}) ({kappa} is the GL parameter), which does not coincide with the simple phase boundary {kappa}=1/{radical}2, dividing the regions of first- and second-order phase transitions in infinite (open) superconducting systems.

  1. Long-range Coulomb interactions in surface systems: a first-principles description within self-consistently combined GW and dynamical mean-field theory.

    Science.gov (United States)

    Hansmann, P; Ayral, T; Vaugier, L; Werner, P; Biermann, S

    2013-04-19

    Systems of adatoms on semiconductor surfaces display competing ground states and exotic spectral properties typical of two-dimensional correlated electron materials which are dominated by a complex interplay of spin and charge degrees of freedom. We report a fully ab initio derivation of low-energy Hamiltonians for the adatom systems Si(111):X, with X=Sn, Si, C, Pb, that we solve within self-consistently combined GW and dynamical mean-field theory. Calculated photoemission spectra are in agreement with available experimental data. We rationalize experimentally observed trends from Mott physics toward charge ordering along the series as resulting from substantial long-range interactions.

  2. A stochastically forced time delay solar dynamo model: Self-consistent recovery from a maunder-like grand minimum necessitates a mean-field alpha effect

    Energy Technology Data Exchange (ETDEWEB)

    Hazra, Soumitra; Nandy, Dibyendu [Department of Physical Sciences, Indian Institute of Science Education and Research, Kolkata, West Bengal (India); Passos, Dário, E-mail: s.hazra@iiserkol.ac.in, E-mail: dariopassos@ist.utl.pt, E-mail: dnandi@iiserkol.ac.in [CENTRA-IST, Instituto Superior Técnico, Av. Rovisco Pais, 1049-001 Lisboa (Portugal)

    2014-07-01

    Fluctuations in the Sun's magnetic activity, including episodes of grand minima such as the Maunder minimum have important consequences for space and planetary environments. However, the underlying dynamics of such extreme fluctuations remain ill-understood. Here, we use a novel mathematical model based on stochastically forced, non-linear delay differential equations to study solar cycle fluctuations in which time delays capture the physics of magnetic flux transport between spatially segregated dynamo source regions in the solar interior. Using this model, we explicitly demonstrate that the Babcock-Leighton poloidal field source based on dispersal of tilted bipolar sunspot flux, alone, cannot recover the sunspot cycle from a grand minimum. We find that an additional poloidal field source effective on weak fields—e.g., the mean-field α effect driven by helical turbulence—is necessary for self-consistent recovery of the sunspot cycle from grand minima episodes.

  3. Cubic-scaling algorithm and self-consistent field for the random-phase approximation with second-order screened exchange.

    Science.gov (United States)

    Moussa, Jonathan E

    2014-01-07

    The random-phase approximation with second-order screened exchange (RPA+SOSEX) is a model of electron correlation energy with two caveats: its accuracy depends on an arbitrary choice of mean field, and it scales as O(n(5)) operations and O(n(3)) memory for n electrons. We derive a new algorithm that reduces its scaling to O(n(3)) operations and O(n(2)) memory using controlled approximations and a new self-consistent field that approximates Brueckner coupled-cluster doubles theory with RPA+SOSEX, referred to as Brueckner RPA theory. The algorithm comparably reduces the scaling of second-order Mo̸ller-Plesset perturbation theory with smaller cost prefactors than RPA+SOSEX. Within a semiempirical model, we study H2 dissociation to test accuracy and Hn rings to verify scaling.

  4. Cubic-scaling algorithm and self-consistent field for the random-phase approximation with second-order screened exchange

    Energy Technology Data Exchange (ETDEWEB)

    Moussa, Jonathan E., E-mail: godotalgorithm@gmail.com [Sandia National Laboratories, Albuquerque, New Mexico 87185 (United States)

    2014-01-07

    The random-phase approximation with second-order screened exchange (RPA+SOSEX) is a model of electron correlation energy with two caveats: its accuracy depends on an arbitrary choice of mean field, and it scales as O(n{sup 5}) operations and O(n{sup 3}) memory for n electrons. We derive a new algorithm that reduces its scaling to O(n{sup 3}) operations and O(n{sup 2}) memory using controlled approximations and a new self-consistent field that approximates Brueckner coupled-cluster doubles theory with RPA+SOSEX, referred to as Brueckner RPA theory. The algorithm comparably reduces the scaling of second-order Møller-Plesset perturbation theory with smaller cost prefactors than RPA+SOSEX. Within a semiempirical model, we study H{sub 2} dissociation to test accuracy and H{sub n} rings to verify scaling.

  5. Self-consistent Bogoliubov-de Gennes theory of the vortex lattice state in a two-dimensional strongly type-II superconductor at high magnetic fields

    Science.gov (United States)

    Zhuravlev, Vladimir; Duan, Wenye; Maniv, Tsofar

    2017-01-01

    A self-consistent Bogoliubov-de Gennes theory of the vortex lattice state in a 2D strong type-II superconductor at high magnetic fields reveals a novel quantum mixed state around the semiclassical Hc 2, characterized by a well-defined Landau-Bloch band structure in the quasiparticle spectrum and suppressed order-parameter amplitude, which sharply crossover into the well-known semiclassical (Helfand-Werthamer) results upon decreasing magnetic field. Application to the 2D superconducting state observed recently on the surface of the topological insulator Sb2Te3 accounts well for the experimental data, revealing a strong type-II superconductor, with unusually low carrier density and very small cyclotron mass, which can be realized only in the strong coupling superconductor limit.

  6. Time-dependent complete-active-space self-consistent-field method for atoms: Application to high-order harmonic generation

    Science.gov (United States)

    Sato, Takeshi; Ishikawa, Kenichi L.; Březinová, Iva; Lackner, Fabian; Nagele, Stefan; Burgdörfer, Joachim

    2016-08-01

    We present a numerical implementation of the time-dependent complete-active-space self-consistent-field (TD-CASSCF) method [Phys. Rev. A 88, 023402 (2013), 10.1103/PhysRevA.88.023402] for atoms driven by a strong linearly polarized laser pulse. The present implementation treats the problem in its full dimensionality and introduces a gauge-invariant frozen-core approximation, an efficient evaluation of the Coulomb mean field scaling linearly with the number of basis functions, and a split-operator method specifically designed for stable propagation of stiff spatial derivative operators. We apply this method to high-harmonic generation in helium, beryllium, and neon and explore the role of electron correlations.

  7. Solvent Property Induced Morphological Changes of ABA Amphiphilic Triblock Copolymer Micelles in Dilute Solution: A Self-consistent Field Simulation Study

    Institute of Scientific and Technical Information of China (English)

    Juan-juan Fan; Yuan-yuan Han; Jie Cui

    2014-01-01

    The morphological changes of ABA amphiphilic triblock copolymer micelles in dilute solution were systematically studied by tuning the solvent property using self-consistent field simulation.The solvent property was tuned by changing the Flory-Huggins interaction parameters between each type of blocks and solvent,respectively.The simulation results show that by changing the solvent properties,a series of micelle morphologies such as vesicle,cage-like,ring-shaped,rod-like and spherical micelle morphologies can be obtained.Variations of the free energy of the solution system and the surface area of micelles with the Flory-Huggins interaction parameters were calculated to better understand the effect of solvent property on micelle morphologies.In addition,a phase diagram showing the morphological changes of micelles with the Flory-Huggins interaction parameters is provided.

  8. A new theory for symmetry orbital and tensor (Ⅱ)——Symmetric reduction of molecular integrals and self-consistent field calculations

    Institute of Scientific and Technical Information of China (English)

    周泰锦; 莫亦荣

    1999-01-01

    The symmetry orbital-symmetry orbital tensor method is applied to the evaluation of molecular integrals (one-electron and two-electron integrals) and the symmetry-orbital-tensor and self-consistent-field (SOT-SCF) calculations. A calculation scheme is proposed to simplify the evaluation of integrals and a key equation is derived to reduce the computation efforts in SCF iterations. According to the key equation, compared with the traditional SCF method, the computation efficiencies including CPU timing and external disk (or internal memory) requirement increase in the magnitude of the square of the order of a point group. The new SOT method is expected to be useful in the theoretical calculations of large molecular systems of high point group symmetries.

  9. A reduced-scaling density matrix-based method for the computation of the vibrational Hessian matrix at the self-consistent field level

    Energy Technology Data Exchange (ETDEWEB)

    Kussmann, Jörg; Luenser, Arne; Beer, Matthias; Ochsenfeld, Christian, E-mail: christian.ochsenfeld@uni-muenchen.de [Chair of Theoretical Chemistry, Department of Chemistry, University of Munich (LMU), Butenandtstr. 7, D-81377 München (Germany)

    2015-03-07

    An analytical method to calculate the molecular vibrational Hessian matrix at the self-consistent field level is presented. By analysis of the multipole expansions of the relevant derivatives of Coulomb-type two-electron integral contractions, we show that the effect of the perturbation on the electronic structure due to the displacement of nuclei decays at least as r{sup −2} instead of r{sup −1}. The perturbation is asymptotically local, and the computation of the Hessian matrix can, in principle, be performed with O(N) complexity. Our implementation exhibits linear scaling in all time-determining steps, with some rapid but quadratic-complexity steps remaining. Sample calculations illustrate linear or near-linear scaling in the construction of the complete nuclear Hessian matrix for sparse systems. For more demanding systems, scaling is still considerably sub-quadratic to quadratic, depending on the density of the underlying electronic structure.

  10. Vapor-liquid equilibrium and polarization behavior of the GCP water model: Gaussian charge-on-spring versus dipole self-consistent field approaches to induced polarization.

    Science.gov (United States)

    Chialvo, Ariel A; Moucka, Filip; Vlcek, Lukas; Nezbeda, Ivo

    2015-04-16

    We developed the Gaussian charge-on-spring (GCOS) version of the original self-consistent field implementation of the Gaussian Charge Polarizable water model and test its accuracy to represent the polarization behavior of the original model involving smeared charges and induced dipole moments. For that purpose we adapted the recently proposed multiple-particle-move (MPM) within the Gibbs and isochoric-isothermal ensembles Monte Carlo methods for the efficient simulation of polarizable fluids. We assessed the accuracy of the GCOS representation by a direct comparison of the resulting vapor-liquid phase envelope, microstructure, and relevant microscopic descriptors of water polarization along the orthobaric curve against the corresponding quantities from the actual GCP water model.

  11. Relativistic diffusive motion in random electromagnetic fields

    Energy Technology Data Exchange (ETDEWEB)

    Haba, Z, E-mail: zhab@ift.uni.wroc.pl [Institute of Theoretical Physics, University of Wroclaw, 50-204 Wroclaw, Plac Maxa Borna 9 (Poland)

    2011-08-19

    We show that the relativistic dynamics in a Gaussian random electromagnetic field can be approximated by the relativistic diffusion of Schay and Dudley. Lorentz invariant dynamics in the proper time leads to the diffusion in the proper time. The dynamics in the laboratory time gives the diffusive transport equation corresponding to the Juettner equilibrium at the inverse temperature {beta}{sup -1} = mc{sup 2}. The diffusion constant is expressed by the field strength correlation function (Kubo's formula).

  12. A highly optimized code for calculating atomic data at neutron star magnetic field strengths using a doubly self-consistent Hartree-Fock-Roothaan method

    Science.gov (United States)

    Schimeczek, C.; Engel, D.; Wunner, G.

    2014-05-01

    Our previously published code for calculating energies and bound-bound transitions of medium-Z elements at neutron star magnetic field strengths [D. Engel, M. Klews, G. Wunner, Comp. Phys. Comm. 180, 3-2-311 (2009)] was based on the adiabatic approximation. It assumes a complete decoupling of the (fast) gyration of the electrons under the action of the magnetic field and the (slow) bound motion along the field under the action of the Coulomb forces. For the single-particle orbitals this implied that each is a product of a Landau state and an (unknown) longitudinal wave function whose B-spline coefficients were determined self-consistently by solving the Hartree-Fock equations for the many-electron problem on a finite-element grid. In the present code we go beyond the adiabatic approximation, by allowing the transverse part of each orbital to be a superposition of Landau states, while assuming that the longitudinal part can be approximated by the same wave function in each Landau level. Inserting this ansatz into the energy variational principle leads to a system of coupled equations in which the B-spline coefficients depend on the weights of the individual Landau states, and vice versa, and which therefore has to be solved in a doubly self-consistent manner. The extended ansatz takes into account the back-reaction of the Coulomb motion of the electrons along the field direction on their motion in the plane perpendicular to the field, an effect which cannot be captured by the adiabatic approximation. The new code allows for the inclusion of up to 8 Landau levels. This reduces the relative error of energy values as compared to the adiabatic approximation results by typically a factor of three (1/3 of the original error) and yields accurate results also in regions of lower neutron star magnetic field strengths where the adiabatic approximation fails. Further improvements in the code are a more sophisticated choice of the initial wave functions, which takes into

  13. Tensor Fields in Relativistic Quantum Mechanics

    CERN Document Server

    Dvoeglazov, Valeriy V

    2015-01-01

    We re-examine the theory of antisymmetric tensor fields and 4-vector potentials. We discuss corresponding massless limits. We analize the quantum field theory taking into account the mass dimensions of the notoph and the photon. Next, we deduced the gravitational field equations from relativistic quantum mechanics.

  14. A self-consistent determination of the temperature profile and the magnetic field geometry in winds of late-type stars

    CERN Document Server

    Vidotto, A A

    2006-01-01

    Cool giant and supergiant stars generally present low velocity winds with high mass loss rates. Several models have been proposed to explain the acceleration process of these winds. Although dust is known to be present in these objects, the radiation pressure on these particles is uneffective in reproducing the observed physical parameters of the wind. The most promising acceleration mechanism cited in the literature is the transference of momentum and energy from Alfven waves to the gas. Usually, these models consider the wind to be isothermal. We present a stellar wind model in which the Alfven waves are used as the main acceleration mechanism, and determine the temperature profile by solving the energy equation taking into account both the radiative losses and the wave heating. We also determine self-consistently the magnetic field geometry as the result of the competition between the magnetic field and the thermal pressures gradient. As main result, we show that the magnetic geometry present a super-radia...

  15. Self-modulated dynamics of a relativistic charged particle beam in plasma wake field excitation

    Energy Technology Data Exchange (ETDEWEB)

    Akhter, T.; Fedele, R. [Dipartimento di Fisica ‘Ettore Pancini’, Università di Napoli Federico II and INFN Sezione di Napoli, Napoli (Italy); Nicola, S. De [CNR-SPIN and INFN Sezione di Napoli, Napoli (Italy); Tanjia, F. [Dipartimento di Fisica ‘Ettore Pancini’, Università di Napoli Federico II and INFN Sezione di Napoli, Napoli (Italy); Jovanović, D. [Institute of Physics, University of Belgrade, Belgrade (Serbia); Mannan, A. [Department of Physics, Jahangirnagar University, Savar, Dhaka (Bangladesh)

    2016-09-01

    The self-modulated dynamics of a relativistic charged particle beam is provided within the context of the theory of plasma wake field excitation. The self-consistent description of the beam dynamics is provided by coupling the Vlasov equation with a Poisson-type equation relating the plasma wake potential to the beam density. An analysis of the beam envelope self-modulation is then carried out and the criteria for the occurrence of the instability are discussed thereby.

  16. Using self-consistent-field theory to understand enhanced steric stabilization by casein-like copolymers at low surface coverage in mixed protein layers.

    Science.gov (United States)

    Parkinson, Emma L; Ettelaie, Rammile; Dickinson, Eric

    2005-01-01

    We present a statistical mechanical approach to predicting the properties of mixed copolymer layers using the Scheutjens-Fleer self-consistent-field theory. Our model copolymers are based on the primary structures of the major bovine casein monomers, alpha(s1)-casein and beta-casein. Numerical calculations have been carried out to determine the polymer segment density profiles at an isolated hydrophobic surface and the interaction forces as a pair of polymer-coated surfaces is brought to close interlayer separation. For a copolymer model containing hydrophilic and hydrophobic segments, we show how the steric stabilizing capacity of a casein-like macromolecule at very low surface coverage is enhanced in the presence of a thin dense layer of shorter tethered amphiphilic chains. Using a more refined protein model, which also distinguishes between the charged and uncharged hydrophilic segments along the chain, we clearly demonstrate that the enhanced steric repulsion from beta-casein exceeds that from alpha(s1)-casein. These calculations explain how the replacement of just a few percent of beta-lactoglobulin by casein can inhibit the heat-induced thickening and flocculation behavior observed experimentally with some whey protein-stabilized oil-in-water emulsions.

  17. The Earth's magnetosphere is 165 R(sub E) long: Self-consistent currents, convection, magnetospheric structure, and processes for northward interplanetary magnetic field

    Science.gov (United States)

    Fedder, J. A.; Lyon, J. G.

    1995-01-01

    The subject of this paper is a self-consistent, magnetohydrodynamic numerical realization for the Earth's magnetosphere which is in a quasi-steady dynamic equilibrium for a due northward interplanetary magnetic field (IMF). Although a few hours of steady northward IMF are required for this asymptotic state to be set up, it should still be of considerable theoretical interest because it constitutes a 'ground state' for the solar wind-magnetosphere interaction. Moreover, particular features of this ground state magnetosphere should be observable even under less extreme solar wind conditions. Certain characteristics of this magnetosphere, namely, NBZ Birkeland currents, four-cell ionospheric convection, a relatively weak cross-polar potential, and a prominent flow boundary layer, are widely expected. Other characteristics, such as no open tail lobes, no Earth-connected magnetic flux beyond 155 R(sub E) downstream, magnetic merging in a closed topology at the cusps, and a 'tadpole' shaped magnetospheric boundary, might not be expected. In this paper, we will present the evidence for this unusual but interesting magnetospheric equilibrium. We will also discuss our present understanding of this singular state.

  18. 自洽场方法在 Xeon Phi上的并行实现%The Parallel Implementation of Self-Consistent Field on Xeon Phi

    Institute of Scientific and Technical Information of China (English)

    万波; 魏帆; 金钟

    2014-01-01

    In quantum chemistry, with the increase of molecular system or the basis set, calculation will increase signiifcantly. How to improve the efifciency of quantum chemistry calculation has always been the hot spot of the study. With the development of computer science, using the advantage of multicore processors to improve quantum chemistry calculation efifciency has become the universal method of quantum chemistry software. This paper implements a parallel calculation of single point energy with SCF method based on OpenMP, and tries to implement the parallel calculation on Intel Xeon Phi coprocessor based on OpenMP.%量子化学中,随着分子体系或所用基组的增大,计算量将显著增长。如何提高量子化学计算中的计算效率一直是研究的热点。随着计算机科学的发展,发挥计算机的多核优势提高量子化学的计算效率成为当前量子化学软件的通用方法。本文实现了自洽场方法(Self-Consistent Field method,SCF)的单点能计算的 OpenMP并行,并探索实现了在 Intel Xeon Phi协处理器上的 OpenMP并行方法。

  19. A new nonempirical tuning scheme with single self-consistent field calculation: Comparison with global and IP-tuned range-separated functional.

    Science.gov (United States)

    Borpuzari, Manash Protim; Kar, Rahul

    2017-10-05

    System-dependent nonempirical tuning of range-separated functional provides a way to minimize the delocalization error of the system. However, existing nonempirical tuning method requires the computation of several ΔSCF calculations to determine the optimal μ value. In this article, we have defined a scheme to evaluate the optimal μ value with single self-consistent field calculation. Our method is based on the evaluation of the spherically symmetric average Electron localization function (ELF) region. According to this scheme, the radius of the spherically symmetric average ELF region gives is a measure of the distance at which the long-range part of the range-separated functional becomes dominant. Numerical results indicate that our method improves the reproduction of HOMO energies and HOMO-LUMO gap in comparison to global and IP-tuned range-separated functional. Moreover, in case of HOMO energies, maximum error of the ELF-tuned functional is considerably smaller than the global and IP-tuned functional. Furthermore, our method gives considerably smaller deviation of HOMO energies from ΔSCF IP than global range-separated functional. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

  20. The problem of hole localization in inner-shell states of N2 and CO2 revisited with complete active space self-consistent field approach

    Science.gov (United States)

    Rocha, Alexandre B.; de Moura, Carlos E. V.

    2011-12-01

    Potential energy curves for inner-shell states of nitrogen and carbon dioxide molecules are calculated by inner-shell complete active space self-consistent field (CASSCF) method, which is a protocol, recently proposed, to obtain specifically converged inner-shell states at multiconfigurational level. This is possible since the collapse of the wave function to a low-lying state is avoided by a sequence of constrained optimization in the orbital mixing step. The problem of localization of K-shell states is revisited by calculating their energies at CASSCF level based on both localized and delocalized orbitals. The localized basis presents the best results at this level of calculation. Transition energies are also calculated by perturbation theory, by taking the above mentioned MCSCF function as zeroth order wave function. Values for transition energy are in fairly good agreement with experimental ones. Bond dissociation energies for N2 are considerably high, which means that these states are strongly bound. Potential curves along ground state normal modes of CO2 indicate the occurrence of Renner-Teller effect in inner-shell states.

  1. Self-consistent field theory of tethered polymers: One dimensional, three dimensional, strong stretching theories and the effects of excluded-volume-only interactions

    Energy Technology Data Exchange (ETDEWEB)

    Suo, Tongchuan, E-mail: suotc@physics.umanitoba.ca; Whitmore, Mark D., E-mail: mark-whitmore@umanitoba.ca [Department of Physics and Astronomy, University of Manitoba, Winnipeg, Manitoba R3T 2N2 (Canada)

    2014-11-28

    We examine end-tethered polymers in good solvents, using one- and three-dimensional self-consistent field theory, and strong stretching theories. We also discuss different tethering scenarios, namely, mobile tethers, fixed but random ones, and fixed but ordered ones, and the effects and important limitations of including only binary interactions (excluded volume terms). We find that there is a “mushroom” regime in which the layer thickness is independent of the tethering density, σ, for systems with ordered tethers, but we argue that there is no such plateau for mobile or disordered anchors, nor is there one in the 1D theory. In the other limit of brushes, all approaches predict that the layer thickness scales linearly with N. However, the σ{sup 1/3} scaling is a result of keeping only excluded volume interactions: when the full potential is included, the dependence is faster and more complicated than σ{sup 1/3}. In fact, there does not appear to be any regime in which the layer thickness scales in the combination Nσ{sup 1/3}. We also compare the results for two different solvents with each other, and with earlier Θ solvent results.

  2. Beyond the relativistic mean-field approximation (III): collective Hamiltonian in five dimensions

    CERN Document Server

    Niksic, T; Vretenar, D; Prochniak, L; Meng, J; Ring, P

    2008-01-01

    The framework of relativistic energy density functionals is extended to include correlations related to restoration of broken symmetries and fluctuations of collective variables. A model is developed for the solution of the eigenvalue problem of a five-dimensional collective Hamiltonian for quadrupole vibrational and rotational degrees of freedom, with parameters determined by constrained self-consistent relativistic mean-field calculations for triaxial shapes. The model is tested in a series of illustrative calculations of potential energy surfaces and the resulting collective excitation spectra and transition probabilities of the chain of even-even gadolinium isotopes.

  3. Analytical gradients of complete active space self-consistent field energies using Cholesky decomposition: Geometry optimization and spin-state energetics of a ruthenium nitrosyl complex

    Energy Technology Data Exchange (ETDEWEB)

    Delcey, Mickaël G. [Department of Chemistry – Ångström, The Theoretical Chemistry Programme, Uppsala University, Box 518, 751 20 Uppsala (Sweden); Freitag, Leon; González, Leticia, E-mail: leticia.gonzalez@univie.ac.at [Institut für Theoretische Chemie, Universität Wien, Währinger Straße 17, 1090 Vienna (Austria); Pedersen, Thomas Bondo [Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Oslo, P.O. Box 1033 Blindern, 0315 Oslo (Norway); Aquilante, Francesco [Department of Chemistry – Ångström, The Theoretical Chemistry Programme, Uppsala University, Box 518, 751 20 Uppsala (Sweden); Dipartimento di Chimica “G. Ciamician,” Università di Bologna, V. F. Selmi 2, 40126 Bologna (Italy); Lindh, Roland, E-mail: roland.lindh@kemi.uu.se [Department of Chemistry – Ångström, The Theoretical Chemistry Programme, Uppsala University, Box 518, 751 20 Uppsala (Sweden); Uppsala Center for Computational Chemistry - UC3, Uppsala University, Box 518, 751 20 Uppsala (Sweden)

    2014-05-07

    We present a formulation of analytical energy gradients at the complete active space self-consistent field (CASSCF) level of theory employing density fitting (DF) techniques to enable efficient geometry optimizations of large systems. As an example, the ground and lowest triplet state geometries of a ruthenium nitrosyl complex are computed at the DF-CASSCF level of theory and compared with structures obtained from density functional theory (DFT) using the B3LYP, BP86, and M06L functionals. The average deviation of all bond lengths compared to the crystal structure is 0.042 Å at the DF-CASSCF level of theory, which is slightly larger but still comparable with the deviations obtained by the tested DFT functionals, e.g., 0.032 Å with M06L. Specifically, the root-mean-square deviation between the DF-CASSCF and best DFT coordinates, delivered by BP86, is only 0.08 Å for S{sub 0} and 0.11 Å for T{sub 1}, indicating that the geometries are very similar. While keeping the mean energy gradient errors below 0.25%, the DF technique results in a 13-fold speedup compared to the conventional CASSCF geometry optimization algorithm. Additionally, we assess the singlet-triplet energy vertical and adiabatic differences with multiconfigurational second-order perturbation theory (CASPT2) using the DF-CASSCF and DFT optimized geometries. It is found that the vertical CASPT2 energies are relatively similar regardless of the geometry employed whereas the adiabatic singlet-triplet gaps are more sensitive to the chosen triplet geometry.

  4. Solvent dependence of Stokes shift for organic solute-solvent systems: A comparative study by spectroscopy and reference interaction-site model-self-consistent-field theory.

    Science.gov (United States)

    Nishiyama, Katsura; Watanabe, Yasuhiro; Yoshida, Norio; Hirata, Fumio

    2013-09-01

    The Stokes shift magnitudes for coumarin 153 (C153) in 13 organic solvents with various polarities have been determined by means of steady-state spectroscopy and reference interaction-site model-self-consistent-field (RISM-SCF) theory. RISM-SCF calculations have reproduced experimental results fairly well, including individual solvent characteristics. It is empirically known that in some solvents, larger Stokes shift magnitudes are detected than anticipated on the basis of the solvent relative permittivity, ɛr. In practice, 1,4-dioxane (ɛr = 2.21) provides almost identical Stokes shift magnitudes to that of tetrahydrofuran (THF, ɛr = 7.58), for C153 and other typical organic solutes. In this work, RISM-SCF theory has been used to estimate the energetics of C153-solvent systems involved in the absorption and fluorescence processes. The Stokes shift magnitudes estimated by RISM-SCF theory are ∼5 kJ mol(-1) (400 cm(-1)) less than those determined by spectroscopy; however, the results obtained are still adequate for dipole moment comparisons, in a qualitative sense. We have also calculated the solute-solvent site-site radial distributions by this theory. It is shown that solvation structures with respect to the C-O-C framework, which is common to dioxane and THF, in the near vicinity (∼0.4 nm) of specific solute sites can largely account for their similar Stokes shift magnitudes. In previous works, such solute-solvent short-range interactions have been explained in terms of the higher-order multipole moments of the solvents. Our present study shows that along with the short-range interactions that contribute most significantly to the energetics, long-range electrostatic interactions are also important. Such long-range interactions are effective up to 2 nm from the solute site, as in the case of a typical polar solvent, acetonitrile.

  5. Structural dynamics of phenylisothiocyanate in the light-absorbing excited states: Resonance Raman and complete active space self-consistent field calculation study

    Energy Technology Data Exchange (ETDEWEB)

    Ouyang, Bing, E-mail: ouyangbing.zj@foxmail.com; Xue, Jia-Dan, E-mail: jenniexue@126.com; Zheng, Xuming, E-mail: zhengxuming126@126.com, E-mail: zxm@zstu.edu.cn, E-mail: fangwh@dnu.edu.cn [Department of Chemistry, Zhejiang Sci-Tech University, Hangzhou 310018 (China); Fang, Wei-Hai, E-mail: zxm@zstu.edu.cn, E-mail: fangwh@dnu.edu.cn, E-mail: fangwh@dnu.edu.cn [Department of Chemistry, Beijing Normal University, Beijing 100875 (China)

    2014-05-21

    The excited state structural dynamics of phenyl isothiocyanate (PITC) after excitation to the light absorbing S{sub 2}(A′), S{sub 6}(A′), and S{sub 7}(A′) excited states were studied by using the resonance Raman spectroscopy and complete active space self-consistent field method calculations. The UV absorption bands of PITC were assigned. The vibrational assignments were done on the basis of the Fourier transform (FT)-Raman and FT-infrared measurements, the density-functional theory computations, and the normal mode analysis. The A-, B-, and C-bands resonance Raman spectra in cyclohexane, acetonitrile, and methanol solvents were, respectively, obtained at 299.1, 282.4, 266.0, 252.7, 228.7, 217.8, and 208.8 nm excitation wavelengths to probe the corresponding structural dynamics of PITC. The results indicated that the structural dynamics in the S{sub 2}(A′), S{sub 6}(A′), and S{sub 7}(A′) excited states were very different. The conical intersection point CI(S{sub 2}/S{sub 1}) were predicted to play important role in the low-lying excited state decay dynamics. Two major decay channels were predicted for PITC upon excitation to the S{sub 2}(A′) state: the radiative S{sub 2,min} → S{sub 0} transition and the nonradiative S{sub 2} → S{sub 1} internal conversion via CI(S{sub 2}/S{sub 1}). The differences in the decay dynamics between methyl isothiocyanate and PITC in the first light absorbing excited state were discussed. The role of the intersystem crossing point ISC(S{sub 1}/T{sub 1}) in the excited state decay dynamics of PITC is evaluated.

  6. Structural dynamics of phenylisothiocyanate in the light-absorbing excited states: resonance Raman and complete active space self-consistent field calculation study.

    Science.gov (United States)

    Ouyang, Bing; Xue, Jia-Dan; Zheng, Xuming; Fang, Wei-Hai

    2014-05-21

    The excited state structural dynamics of phenyl isothiocyanate (PITC) after excitation to the light absorbing S2(A'), S6(A'), and S7(A') excited states were studied by using the resonance Raman spectroscopy and complete active space self-consistent field method calculations. The UV absorption bands of PITC were assigned. The vibrational assignments were done on the basis of the Fourier transform (FT)-Raman and FT-infrared measurements, the density-functional theory computations, and the normal mode analysis. The A-, B-, and C-bands resonance Raman spectra in cyclohexane, acetonitrile, and methanol solvents were, respectively, obtained at 299.1, 282.4, 266.0, 252.7, 228.7, 217.8, and 208.8 nm excitation wavelengths to probe the corresponding structural dynamics of PITC. The results indicated that the structural dynamics in the S2(A'), S6(A'), and S7(A') excited states were very different. The conical intersection point CI(S2/S1) were predicted to play important role in the low-lying excited state decay dynamics. Two major decay channels were predicted for PITC upon excitation to the S2(A') state: the radiative S(2,min) → S0 transition and the nonradiative S2 → S1 internal conversion via CI(S2/S1). The differences in the decay dynamics between methyl isothiocyanate and PITC in the first light absorbing excited state were discussed. The role of the intersystem crossing point ISC(S1/T1) in the excited state decay dynamics of PITC is evaluated.

  7. A highly optimized code for calculating atomic data at neutron star magnetic field strengths using a doubly self-consistent Hartree-Fock-Roothaan method

    Science.gov (United States)

    Schimeczek, C.; Engel, D.; Wunner, G.

    2012-07-01

    Our previously published code for calculating energies and bound-bound transitions of medium-Z elements at neutron star magnetic field strengths [D. Engel, M. Klews, G. Wunner, Comput. Phys. Comm. 180 (2009) 302-311] was based on the adiabatic approximation. It assumes a complete decoupling of the (fast) gyration of the electrons under the action of the magnetic field and the (slow) bound motion along the field under the action of the Coulomb forces. For the single-particle orbitals this implied that each is a product of a Landau state and an (unknown) longitudinal wave function whose B-spline coefficients were determined self-consistently by solving the Hartree-Fock equations for the many-electron problem on a finite-element grid. In the present code we go beyond the adiabatic approximation, by allowing the transverse part of each orbital to be a superposition of Landau states, while assuming that the longitudinal part can be approximated by the same wave function in each Landau level. Inserting this ansatz into the energy variational principle leads to a system of coupled equations in which the B-spline coefficients depend on the weights of the individual Landau states, and vice versa, and which therefore has to be solved in a doubly self-consistent manner. The extended ansatz takes into account the back-reaction of the Coulomb motion of the electrons along the field direction on their motion in the plane perpendicular to the field, an effect which cannot be captured by the adiabatic approximation. The new code allows for the inclusion of up to 8 Landau levels. This reduces the relative error of energy values as compared to the adiabatic approximation results by typically a factor of three (1/3 of the original error), and yields accurate results also in regions of lower neutron star magnetic field strengths where the adiabatic approximation fails. Further improvements in the code are a more sophisticated choice of the initial wave functions, which takes into

  8. Teleportation of the Relativistic Quantum Field

    CERN Document Server

    Laiho, R; Nazin, S S

    2000-01-01

    The process of teleportation of a completely unknown one-particle state of a free relativistic quantum field is considered. In contrast to the non-relativistic quantum mechanics, the teleportation of an unknown state of the quantum field cannot be in principle described in terms of a measurement in a tensor product of two Hilbert spaces to which the unknown state and the state of the EPR-pair belong. The reason is of the existence of a cyclic (vacuum) state common to both the unknown state and the EPR-pair. Due to the common vacuum vector and the microcausality principle (commutation relations for the field operators), the teleportation amplitude contains inevitably contributions which are irrelevant to the teleportation process. Hence in the relativistic theory the teleportation in the sense it is understood in the non-relativistic quantum mechanics proves to be impossible because of the impossibility of the realization of the appropriate measurement as a tensor product of the measurements related to the ind...

  9. Self-consistent triaxial models

    CERN Document Server

    Sanders, Jason L

    2015-01-01

    We present self-consistent triaxial stellar systems that have analytic distribution functions (DFs) expressed in terms of the actions. These provide triaxial density profiles with cores or cusps at the centre. They are the first self-consistent triaxial models with analytic DFs suitable for modelling giant ellipticals and dark haloes. Specifically, we study triaxial models that reproduce the Hernquist profile from Williams & Evans (2015), as well as flattened isochrones of the form proposed by Binney (2014). We explore the kinematics and orbital structure of these models in some detail. The models typically become more radially anisotropic on moving outwards, have velocity ellipsoids aligned in Cartesian coordinates in the centre and aligned in spherical polar coordinates in the outer parts. In projection, the ellipticity of the isophotes and the position angle of the major axis of our models generally changes with radius. So, a natural application is to elliptical galaxies that exhibit isophote twisting....

  10. Self-Consistent-Field Method and τ-Functional Method on Group Manifold in Soliton Theory: a Review and New Results

    Directory of Open Access Journals (Sweden)

    Seiya Nishiyama

    2009-01-01

    Full Text Available The maximally-decoupled method has been considered as a theory to apply an basic idea of an integrability condition to certain multiple parametrized symmetries. The method is regarded as a mathematical tool to describe a symmetry of a collective submanifold in which a canonicity condition makes the collective variables to be an orthogonal coordinate-system. For this aim we adopt a concept of curvature unfamiliar in the conventional time-dependent (TD self-consistent field (SCF theory. Our basic idea lies in the introduction of a sort of Lagrange manner familiar to fluid dynamics to describe a collective coordinate-system. This manner enables us to take a one-form which is linearly composed of a TD SCF Hamiltonian and infinitesimal generators induced by collective variable differentials of a canonical transformation on a group. The integrability condition of the system read the curvature C = 0. Our method is constructed manifesting itself the structure of the group under consideration. To go beyond the maximaly-decoupled method, we have aimed to construct an SCF theory, i.e., υ (external parameter-dependent Hartree-Fock (HF theory. Toward such an ultimate goal, the υ-HF theory has been reconstructed on an affine Kac-Moody algebra along the soliton theory, using infinite-dimensional fermion. An infinite-dimensional fermion operator is introduced through a Laurent expansion of finite-dimensional fermion operators with respect to degrees of freedom of the fermions related to a υ-dependent potential with a Υ-periodicity. A bilinear equation for the υ-HF theory has been transcribed onto the corresponding τ-function using the regular representation for the group and the Schur-polynomials. The υ-HF SCF theory on an infinite-dimensional Fock space F∞ leads to a dynamics on an infinite-dimensional Grassmannian Gr∞ and may describe more precisely such a dynamics on the group manifold. A finite-dimensional Grassmannian is identified with a Gr

  11. Multiconfiguration Self-Consistent Field Study on Formonitrile Imine and N-Substituted Nitrile Imines HCN2-R: Energy Component Analysis of the Pseudo-Jahn-Teller Effect.

    Science.gov (United States)

    Toyota, Azumao; Muramatsu, Takashi; Koseki, Shiro

    2017-03-23

    Stable geometrical structures for formonitrile imine (1) and N-substituted nitrile imines HCN2-R (R = Li, BeH, BH2, CH3, CN, CCH, C6H5, NH2, OH, and F) (2-11) were examined by using the multiconfiguration self-consistent-field (MCSCF) method followed by second-order configuration interaction (SOCI) calculations and second-order multiconfiguration quasi-degenerate perturbation theory (MCQDPT2) calculations, together with the aug-cc-pVTZ basis sets. The results show that 1 suffers a pseudo-Jahn-Teller (JT) distortion from a linear C∞v structure to a C1 structure via a planar bent Cs structure. Each of the others is found to undergo pseudo-JT distortion from a symmetrical structure to a planar bent Cs structure for 2, 3, and 7 and to a C1 structure for 4, 5, 6, 8, 9, 10, and 11. At the stationary structures of 1-11, the structural characteristics were briefly discussed in terms of allenic and propargylic. To elucidate the nature of pseudo-JT distortions, energy component analyses were carried out at the MCSCF+SOCI level of theory at all of the stationary structures for the relevant molecules. In most of the molecules examined, pseudo-JT stabilizations were classified into two groups, one in which the stability arises from a lowering of the energy of the attractive term Ven and the other in which the stability results from a lowering of the energy of the repulsive terms Vnn and Vee. In addition to the above two groups, it was also found that the following three groups are responsible for the pseudo-JT stabilizations in a certain stage of the structural changes. Namely, one is a lowering of the energy of the term Vee observed in 6, another is a lowering of the energy of the terms Vee and Ven observed in 9-11, and the other is a lowering of the energy of the terms Ven and Vnn observed in 10. These energetic behaviors were accounted in terms of an elongation or a contraction of the molecular skeleton, a migration of electrons from one part of the molecule to other parts

  12. Theoretical modeling of large molecular systems. Advances in the local self consistent field method for mixed quantum mechanics/molecular mechanics calculations.

    Science.gov (United States)

    Monari, Antonio; Rivail, Jean-Louis; Assfeld, Xavier

    2013-02-19

    Molecular mechanics methods can efficiently compute the macroscopic properties of a large molecular system but cannot represent the electronic changes that occur during a chemical reaction or an electronic transition. Quantum mechanical methods can accurately simulate these processes, but they require considerably greater computational resources. Because electronic changes typically occur in a limited part of the system, such as the solute in a molecular solution or the substrate within the active site of enzymatic reactions, researchers can limit the quantum computation to this part of the system. Researchers take into account the influence of the surroundings by embedding this quantum computation into a calculation of the whole system described at the molecular mechanical level, a strategy known as the mixed quantum mechanics/molecular mechanics (QM/MM) approach. The accuracy of this embedding varies according to the types of interactions included, whether they are purely mechanical or classically electrostatic. This embedding can also introduce the induced polarization of the surroundings. The difficulty in QM/MM calculations comes from the splitting of the system into two parts, which requires severing the chemical bonds that link the quantum mechanical subsystem to the classical subsystem. Typically, researchers replace the quantoclassical atoms, those at the boundary between the subsystems, with a monovalent link atom. For example, researchers might add a hydrogen atom when a C-C bond is cut. This Account describes another approach, the Local Self Consistent Field (LSCF), which was developed in our laboratory. LSCF links the quantum mechanical portion of the molecule to the classical portion using a strictly localized bond orbital extracted from a small model molecule for each bond. In this scenario, the quantoclassical atom has an apparent nuclear charge of +1. To achieve correct bond lengths and force constants, we must take into account the inner shell of

  13. Non-relativistic Quantum Mechanics versus Quantum Field Theories

    OpenAIRE

    Pineda, Antonio

    2007-01-01

    We briefly review the derivation of a non-relativistic quantum mechanics description of a weakly bound non-relativistic system from the underlying quantum field theory. We highlight the main techniques used.

  14. An SCF and MCSCF description of the low-lying states of MgO. [Configuration State Functions Multiconfiguration Self Consistent Field

    Science.gov (United States)

    Bauschlicher, C. W., Jr.; Silver, D. M.; Yarkony, D. R.

    1980-01-01

    The paper presents the multiconfiguration-self-consistent (MCSCF) and configuration state functions (CSF) for the low-lying electronic states of MgO. It was shown that simple description of these states was possible provided the 1 Sigma(+) states are individually optimized at the MCSCF level, noting that the 1(3 Sigma)(+) and 2(1 Sigma)(+) states which nominally result from the same electron occupation are separated energetically. The molecular orbitals obtained at this level of approximation should provide a useful starting point for extended configuration interaction calculations since they have been optimized for the particular states of interest.

  15. An SCF and MCSCF description of the low-lying states of MgO. [Configuration State Functions Multiconfiguration Self Consistent Field

    Science.gov (United States)

    Bauschlicher, C. W., Jr.; Silver, D. M.; Yarkony, D. R.

    1980-01-01

    The paper presents the multiconfiguration-self-consistent (MCSCF) and configuration state functions (CSF) for the low-lying electronic states of MgO. It was shown that simple description of these states was possible provided the 1 Sigma(+) states are individually optimized at the MCSCF level, noting that the 1(3 Sigma)(+) and 2(1 Sigma)(+) states which nominally result from the same electron occupation are separated energetically. The molecular orbitals obtained at this level of approximation should provide a useful starting point for extended configuration interaction calculations since they have been optimized for the particular states of interest.

  16. Self-consistent-field analysis of poly(ethylene oxide)-poly(propylene oxide)-poly(ethylene oxide) surfactants: micellar structure, critical micellization concentration, critical micellization temperature, and cloud point

    NARCIS (Netherlands)

    Bruijn, de V.G.; Broeke, van den L.J.P.; Leermakers, F.A.M.; Keurentjes, J.T.F.

    2002-01-01

    The self-assembly of a series of poly(ethylene oxide)-poly(propylene oxide)-poly(ethylene oxide) (PEO-PPO-PEO) surfactants into spherical micelles has been analyzed by a numerical self-consistent-field model. A united atom description is used in which three segment types are identified, that is,

  17. Self-consistent-field analysis of poly(ethylene oxide)-poly(propylene oxide)-poly(ethylene oxide) surfactants: micellar structure, critical micellization concentration, critical micellization temperature, and cloud point

    NARCIS (Netherlands)

    Bruijn, de V.G.; Broeke, van den L.J.P.; Leermakers, F.A.M.; Keurentjes, J.T.F.

    2002-01-01

    The self-assembly of a series of poly(ethylene oxide)-poly(propylene oxide)-poly(ethylene oxide) (PEO-PPO-PEO) surfactants into spherical micelles has been analyzed by a numerical self-consistent-field model. A united atom description is used in which three segment types are identified, that is, CH2

  18. Quantum information processing and relativistic quantum fields

    Science.gov (United States)

    Benincasa, Dionigi M. T.; Borsten, Leron; Buck, Michel; Dowker, Fay

    2014-04-01

    It is shown that an ideal measurement of a one-particle wave packet state of a relativistic quantum field in Minkowski spacetime enables superluminal signalling. The result holds for a measurement that takes place over an intervention region in spacetime whose extent in time in some frame is longer than the light-crossing time of the packet in that frame. Moreover, these results are shown to apply not only to ideal measurements but also to unitary transformations that rotate two orthogonal one-particle states into each other. In light of these observations, possible restrictions on the allowed types of intervention are considered. A more physical approach to such questions is to construct explicit models of the interventions as interactions between the field and other quantum systems such as detectors. The prototypical Unruh-DeWitt detector couples to the field operator itself and so most likely respects relativistic causality. On the other hand, detector models which couple to a finite set of frequencies of field modes are shown to lead to superluminal signalling. Such detectors do, however, provide successful phenomenological models of atom-qubits interacting with quantum fields in a cavity but are valid only on time scales many orders of magnitude larger than the light-crossing time of the cavity.

  19. Magnetic Field Structure in Relativistic Jets

    Directory of Open Access Journals (Sweden)

    Jermak Helen

    2013-12-01

    Full Text Available Relativistic jets are ubiquitous when considering an accreting black hole. Two of the most extreme examples of these systems are blazars and gamma-ray bursts (GRBs, the jets of which are thought to be threaded with a magnetic field of unknown structure. The systems are made up of a black hole accreting matter and producing, as a result, relativistic jets of plasma from the poles of the black hole. Both systems are viewed as point sources from Earth, making it impossible to spatially resolve the jet. In order to explore the structure of the magnetic field within the jet we take polarisation measurements with the RINGO polarimeters on the world’s largest fully autonomous, robotic optical telescope: The Liverpool Telescope. Using the polarisation degree and angle measured by the RINGO polarimeters it is possible to distinguish between global magnetic fields created in the central engine and random tangled magnetic fields produced locally in shocks. We also monitor blazar sources regularly during quiescence with periods of flaring monitored more intensively. Reported here are the early polarisation results for GRBs 060418 and 090102, along with future prospects for the Liverpool Telescope and the RINGO polarimeters.

  20. Integrable Heisenberg Ferromagnet Equations with self-consistent potentials

    CERN Document Server

    Zhunussova, Zh Kh; Tungushbaeva, D I; Mamyrbekova, G K; Nugmanova, G N; Myrzakulov, R

    2013-01-01

    In this paper, we consider some integrable Heisenberg Ferromagnet Equations with self-consistent potentials. We study their Lax representations. In particular we give their equivalent counterparts which are nonlinear Schr\\"odinger type equations. We present the integrable reductions of the Heisenberg Ferromagnet Equations with self-consistent potentials. These integrable Heisenberg Ferromagnet Equations with self-consistent potentials describe nonlinear waves in ferromagnets with magnetic fields.

  1. Diabatic constrained relativistic mean field approach

    CERN Document Server

    L"u, H F; Meng, J

    2005-01-01

    A diabatic (configuration-fixed) constrained approach to calculate the potential energy surface (PES) of the nucleus is developed in the relativistic mean field model. The potential energy surfaces of $^{208}$Pb obtained from both adiabatic and diabatic constrained approaches are investigated and compared. The diabatic constrained approach enables one to decompose the segmented PES obtained in usual adiabatic approaches into separate parts uniquely characterized by different configurations, to define the single particle orbits at very deformed region by their quantum numbers, and to obtain several well defined deformed excited states which can hardly be expected from the adiabatic PES's.

  2. Relativistic mean field description of cluster radioactivity

    Science.gov (United States)

    Bhagwat, A.; Gambhir, Y. K.

    2005-01-01

    Comprehensive investigations of the observed cluster radioactivity are carried out. First, the relativistic mean field (RMF) theory is employed for the calculations of the ground-state properties of relevant nuclei. The calculations reproduce the experiment well. The calculated RMF point densities are folded with the density-dependent M3Y nucleon-nucleon interaction to obtain the cluster-daughter interaction potential. This, along with the calculated and experimental Q values, is used in the WKB approximation for estimating the half-lives of the parent nuclei against cluster decay. The calculations qualitatively agree with the experiment. Sensitive dependence of the half-lives on Q values is explicitly demonstrated.

  3. Quantum Information Processing and Relativistic Quantum Fields

    CERN Document Server

    Benincasa, Dionigi M T; Buck, Michel; Dowker, Fay

    2014-01-01

    It is shown that an ideal measurement of a one-particle wave packet state of a relativistic quantum field in Minkowski spacetime enables superluminal signalling. The result holds for a measurement that takes place over an intervention region in spacetime whose extent in time in some frame is longer than the light-crossing time of the packet in that frame. Moreover, these results are shown to apply not only to ideal measurements but also to unitary transformations that rotate two orthogonal one-particle states into each other. In light of these observations, possible restrictions on the allowed types of intervention are considered. A more physical approach to such questions is to construct explicit models of the interventions as interactions between the field and other quantum systems such as detectors. The prototypical Unruh-DeWitt detector couples to the field operator itself and so most likely respects relativistic causality. On the other hand, detector models which couple to a finite set of frequencies of ...

  4. Quasiparticle excitations in relativistic quantum field theory

    CERN Document Server

    Arteaga, Daniel

    2008-01-01

    We analyze the particle-like excitations arising in relativistic field theories in states different than the vacuum. The basic properties characterizing the quasiparticle propagation are studied using two different complementary methods. First we introduce a frequency-based approach, wherein the quasiparticle properties are deduced from the spectral analysis of the two-point propagators. Second, we put forward a real-time approach, wherein the quantum state corresponding to the quasiparticle excitation is explicitly constructed, and the time-evolution is followed. Both methods lead to the same result: the energy and decay rate of the quasiparticles are determined by the real and imaginary parts of the retarded self-energy respectively. Both approaches are compared, on the one hand, with the standard field-theoretic analysis of particles in the vacuum and, on the other hand, with the mean-field-based techniques in general backgrounds.

  5. Self-consistent theory of charged current neutrino-nucleus reactions

    Energy Technology Data Exchange (ETDEWEB)

    Paar, Nils; Marketin, Tomislav; Vretenar, Dario [Physics Department, Faculty of Science, University Zagreb (Croatia); Ring, Peter [Physik-Department, Technischen Universitaet Muenchen, D-85748 Muenchen (Germany)

    2009-07-01

    A novel theoretical framework has been introduced for description of neutrino induced reactions with nuclei. The properties of target nuclei are determined in a self-consistent way using relativistic mean-field framework based on effective Lagrangians with density dependent meson-nucleon vertex functions. The weak lepton-hadron interaction is expressed in the standard current-current form, the nuclear ground state is described in the relativistic Hartree-Bogolyubov model, and the relevant transitions to excited nuclear states are calculated in the proton-neutron relativistic quasiparticle random phase approximation. This framework has been employed in studies of charged-current neutrino reactions involving nuclei of relevance for neutrino detectors, r-process nuclei, and neutrino-nucleus cross sections averaged over measured neutrino fluxes and supernova neutrino distributions.

  6. Relativistic field theories have no `sign problem' with DMRG

    CERN Document Server

    Weir, David J

    2010-01-01

    The density matrix renormalization group (DMRG) is applied to a relativistic complex scalar field at finite chemical potential. The two-point function and various bulk quantities are studied. It is seen that bulk quantities do not change with the chemical potential until it is larger than the minimum excitation energy. The technical limitations of DMRG for treating bosons in relativistic field theories are discussed. Applications to other relativistic models and to non-topological solitons are also suggested.

  7. Relativistic quantum mechanics and introduction to field theory

    Energy Technology Data Exchange (ETDEWEB)

    Yndurain, F.J. [Universidad Autonoma de Madrid (Spain). Dept. de Fisica Teorica

    1996-12-01

    The following topics were dealt with: relativistic transformations, the Lorentz group, Klein-Gordon equation, spinless particles, spin 1/2 particles, Dirac particle in a potential, massive spin 1 particles, massless spin 1 particles, relativistic collisions, S matrix, cross sections, decay rates, partial wave analysis, electromagnetic field quantization, interaction of radiation with matter, interactions in quantum field theory and relativistic interactions with classical sources.

  8. Relativistic Consistent Angular-Momentum Projected Shell-Model:Relativistic Mean Field

    Institute of Scientific and Technical Information of China (English)

    LI Yan-Song; LONG Gui-Lu

    2004-01-01

    We develop a relativistic nuclear structure model, relativistic consistent angular-momentum projected shellmodel (RECAPS), which combines the relativistic mean-field theory with the angular-momentum projection method.In this new model, nuclear ground-state properties are first calculated consistently using relativistic mean-field (RMF)theory. Then angular momentum projection method is used to project out states with good angular momentum from a few important configurations. By diagonalizing the hamiltonian, the energy levels and wave functions are obtained.This model is a new attempt for the understanding of nuclear structure of normal nuclei and for the prediction of nuclear properties of nuclei far from stability. In this paper, we will describe the treatment of the relativistic mean field. A computer code, RECAPS-RMF, is developed. It solves the relativistic mean field with axial-symmetric deformation in the spherical harmonic oscillator basis. Comparisons between our calculations and existing relativistic mean-field calculations are made to test the model. These include the ground-state properties of spherical nuclei 16O and 208Pb,the deformed nucleus 20Ne. Good agreement is obtained.

  9. Magnetism and rotation in relativistic field theory

    Science.gov (United States)

    Mameda, Kazuya; Yamamoto, Arata

    2016-09-01

    We investigate the analogy between magnetism and rotation in relativistic theory. In nonrelativistic theory, the exact correspondence between magnetism and rotation is established in the presence of an external trapping potential. Based on this, we analyze relativistic rotation under external trapping potentials. A Landau-like quantization is obtained by considering an energy-dependent potential.

  10. Canonical-ensemble state-averaged complete active space self-consistent field (SA-CASSCF) strategy for problems with more diabatic than adiabatic states: Charge-bond resonance in monomethine cyanines

    Science.gov (United States)

    Olsen, Seth

    2015-01-01

    This paper reviews basic results from a theory of the a priori classical probabilities (weights) in state-averaged complete active space self-consistent field (SA-CASSCF) models. It addresses how the classical probabilities limit the invariance of the self-consistency condition to transformations of the complete active space configuration interaction (CAS-CI) problem. Such transformations are of interest for choosing representations of the SA-CASSCF solution that are diabatic with respect to some interaction. I achieve the known result that a SA-CASSCF can be self-consistently transformed only within degenerate subspaces of the CAS-CI ensemble density matrix. For uniformly distributed ("microcanonical") SA-CASSCF ensembles, self-consistency is invariant to any unitary CAS-CI transformation that acts locally on the ensemble support. Most SA-CASSCF applications in current literature are microcanonical. A problem with microcanonical SA-CASSCF models for problems with "more diabatic than adiabatic" states is described. The problem is that not all diabatic energies and couplings are self-consistently resolvable. A canonical-ensemble SA-CASSCF strategy is proposed to solve the problem. For canonical-ensemble SA-CASSCF, the equilibrated ensemble is a Boltzmann density matrix parametrized by its own CAS-CI Hamiltonian and a Lagrange multiplier acting as an inverse "temperature," unrelated to the physical temperature. Like the convergence criterion for microcanonical-ensemble SA-CASSCF, the equilibration condition for canonical-ensemble SA-CASSCF is invariant to transformations that act locally on the ensemble CAS-CI density matrix. The advantage of a canonical-ensemble description is that more adiabatic states can be included in the support of the ensemble without running into convergence problems. The constraint on the dimensionality of the problem is relieved by the introduction of an energy constraint. The method is illustrated with a complete active space valence

  11. Canonical-ensemble state-averaged complete active space self-consistent field (SA-CASSCF) strategy for problems with more diabatic than adiabatic states: Charge-bond resonance in monomethine cyanines

    Energy Technology Data Exchange (ETDEWEB)

    Olsen, Seth, E-mail: seth.olsen@uq.edu.au [School of Mathematics and Physics, The University of Queensland, Brisbane QLD 4072 (Australia)

    2015-01-28

    This paper reviews basic results from a theory of the a priori classical probabilities (weights) in state-averaged complete active space self-consistent field (SA-CASSCF) models. It addresses how the classical probabilities limit the invariance of the self-consistency condition to transformations of the complete active space configuration interaction (CAS-CI) problem. Such transformations are of interest for choosing representations of the SA-CASSCF solution that are diabatic with respect to some interaction. I achieve the known result that a SA-CASSCF can be self-consistently transformed only within degenerate subspaces of the CAS-CI ensemble density matrix. For uniformly distributed (“microcanonical”) SA-CASSCF ensembles, self-consistency is invariant to any unitary CAS-CI transformation that acts locally on the ensemble support. Most SA-CASSCF applications in current literature are microcanonical. A problem with microcanonical SA-CASSCF models for problems with “more diabatic than adiabatic” states is described. The problem is that not all diabatic energies and couplings are self-consistently resolvable. A canonical-ensemble SA-CASSCF strategy is proposed to solve the problem. For canonical-ensemble SA-CASSCF, the equilibrated ensemble is a Boltzmann density matrix parametrized by its own CAS-CI Hamiltonian and a Lagrange multiplier acting as an inverse “temperature,” unrelated to the physical temperature. Like the convergence criterion for microcanonical-ensemble SA-CASSCF, the equilibration condition for canonical-ensemble SA-CASSCF is invariant to transformations that act locally on the ensemble CAS-CI density matrix. The advantage of a canonical-ensemble description is that more adiabatic states can be included in the support of the ensemble without running into convergence problems. The constraint on the dimensionality of the problem is relieved by the introduction of an energy constraint. The method is illustrated with a complete active space

  12. Time-dependent density functional theory (TD-DFT) coupled with reference interaction site model self-consistent field explicitly including spatial electron density distribution (RISM-SCF-SEDD)

    Science.gov (United States)

    Yokogawa, D.

    2016-09-01

    Theoretical approach to design bright bio-imaging molecules is one of the most progressing ones. However, because of the system size and computational accuracy, the number of theoretical studies is limited to our knowledge. To overcome the difficulties, we developed a new method based on reference interaction site model self-consistent field explicitly including spatial electron density distribution and time-dependent density functional theory. We applied it to the calculation of indole and 5-cyanoindole at ground and excited states in gas and solution phases. The changes in the optimized geometries were clearly explained with resonance structures and the Stokes shift was correctly reproduced.

  13. Self-consistent modeling for estimation of the reduced electric field in a DC excited diffusion controlled CW CO2 laser

    Science.gov (United States)

    Kumar, Manoj; Bhagat, M. S.; Biswas, A. K.; Rana, L. B.; Pakhare, Jagdish; Rawat, B. S.; Kukreja, L. M.

    2016-07-01

    The results of a numerical simulation method that estimate various discharge parameters in the positive column of a DC glow discharge controlled by ambipolar diffusion are presented. The parameters like reduced electric field (E/N), electron temperature, ionization rates, ambipolar diffusion losses and the average gas temperature were numerically evaluated for several mixtures of CO2, N2 and He in low pressure regime. The estimated E/N value which is a primary governing parameter of positive column was verified experimentally using a double probe in diffusion controlled CW CO2 laser for a variety of CO2, N2 and He mixtures. The role of auxiliary ionization source like pulser used for pre-ionization and its effect on the steady state E/N value was also studied. A reasonably good agreement was found between the theoretical and the experimental results. Based on the results of this simulation a zigzag folded, diffusion-cooled, 500 W CW CO2 laser has been designed and developed for research in gas phase nanoparticle synthesis.

  14. Description of 178 Hfm2 in the Constrained Relativistic Mean Field Theory

    Institute of Scientific and Technical Information of China (English)

    ZHANG Wei; PENG Jing; ZHANG Shuang-Quan

    2009-01-01

    Properties of the ground state of 178 Hf and the isomeric state 178Hfn2 are studied within the adiabatic and diabatic constrained relativistic mean field (RMF) approaches. The RMF calculations reproduce well the binding energy and the deformation for the ground state of 178Hf. Using the ground state single-particle eigenvalues obtained in the present calculation, the lowest excitation configuration with Kπ = 16+ is found to be v(7/2- [514])-1 (9/2+ [624])1 π(7/2+ [404])-1 (9/2-[514])1. Its excitation energy calculated by the RMF theory with time-odd fields taken into account is equal to 2.801 MeV, i.e., close to the 178 Hfm2 experimental excitation energy 2.446 MeV. The self-consistent procedure accounting for the time-odd component of the meson fields is the most important aspect of the present calculation.

  15. Relativistic mean-field mass models

    Science.gov (United States)

    Peña-Arteaga, D.; Goriely, S.; Chamel, N.

    2016-10-01

    We present a new effort to develop viable mass models within the relativistic mean-field approach with density-dependent meson couplings, separable pairing and microscopic estimations for the translational and rotational correction energies. Two interactions, DD-MEB1 and DD-MEB2, are fitted to essentially all experimental masses, and also to charge radii and infinite nuclear matter properties as determined by microscopic models using realistic interactions. While DD-MEB1 includes the σ, ω and ρ meson fields, DD-MEB2 also considers the δ meson. Both mass models describe the 2353 experimental masses with a root mean square deviation of about 1.1 MeV and the 882 measured charge radii with a root mean square deviation of 0.029 fm. In addition, we show that the Pb isotopic shifts and moments of inertia are rather well reproduced, and the equation of state in pure neutron matter as well as symmetric nuclear matter are in relatively good agreement with existing realistic calculations. Both models predict a maximum neutron-star mass of more than 2.6 solar masses, and thus are able to accommodate the heaviest neutron stars observed so far. However, the new Lagrangians, like all previously determined RMF models, present the drawback of being characterized by a low effective mass, which leads to strong shell effects due to the strong coupling between the spin-orbit splitting and the effective mass. Complete mass tables have been generated and a comparison with other mass models is presented.

  16. Relativistic mean-field mass models

    Energy Technology Data Exchange (ETDEWEB)

    Pena-Arteaga, D.; Goriely, S.; Chamel, N. [Universite Libre de Bruxelles, Institut d' Astronomie et d' Astrophysique, CP-226, Brussels (Belgium)

    2016-10-15

    We present a new effort to develop viable mass models within the relativistic mean-field approach with density-dependent meson couplings, separable pairing and microscopic estimations for the translational and rotational correction energies. Two interactions, DD-MEB1 and DD-MEB2, are fitted to essentially all experimental masses, and also to charge radii and infinite nuclear matter properties as determined by microscopic models using realistic interactions. While DD-MEB1 includes the σ, ω and ρ meson fields, DD-MEB2 also considers the δ meson. Both mass models describe the 2353 experimental masses with a root mean square deviation of about 1.1 MeV and the 882 measured charge radii with a root mean square deviation of 0.029 fm. In addition, we show that the Pb isotopic shifts and moments of inertia are rather well reproduced, and the equation of state in pure neutron matter as well as symmetric nuclear matter are in relatively good agreement with existing realistic calculations. Both models predict a maximum neutron-star mass of more than 2.6 solar masses, and thus are able to accommodate the heaviest neutron stars observed so far. However, the new Lagrangians, like all previously determined RMF models, present the drawback of being characterized by a low effective mass, which leads to strong shell effects due to the strong coupling between the spin-orbit splitting and the effective mass. Complete mass tables have been generated and a comparison with other mass models is presented. (orig.)

  17. Systematic studies of molecular vibrational anharmonicity and vibration-rotation interaction by self-consistent-field higher derivative methods: Applications to asymmetric and symmetric top and linear polyatomic molecules

    Energy Technology Data Exchange (ETDEWEB)

    Clabo, D.A. Jr.

    1987-04-01

    Inclusion of the anharmonicity normal mode vibrations (i.e., the third and fourth (and higher) derivatives of a molecular Born-Oppenheimer potential energy surface) is necessary in order to theoretically reproduce experimental fundamental vibrational frequencies of a molecule. Although ab initio determinations of harmonic vibrational frequencies may give errors of only a few percent by the inclusion of electron correlation within a large basis set for small molecules, in general, molecular fundamental vibrational frequencies are more often available from high resolution vibration-rotation spectra. Recently developed analytic third derivatives methods for self-consistent-field (SCF) wavefunctions have made it possible to examine with previously unavailable accuracy and computational efficiency the anharmonic force fields of small molecules.

  18. Self-Consistent Asset Pricing Models

    CERN Document Server

    Malevergne, Y

    2006-01-01

    We discuss the foundations of factor or regression models in the light of the self-consistency condition that the market portfolio (and more generally the risk factors) is (are) constituted of the assets whose returns it is (they are) supposed to explain. As already reported in several articles, self-consistency implies correlations between the return disturbances. As a consequence, the alpha's and beta's of the factor model are unobservable. Self-consistency leads to renormalized beta's with zero effective alpha's, which are observable with standard OLS regressions. Analytical derivations and numerical simulations show that, for arbitrary choices of the proxy which are different from the true market portfolio, a modified linear regression holds with a non-zero value $\\alpha_i$ at the origin between an asset $i$'s return and the proxy's return. Self-consistency also introduces ``orthogonality'' and ``normality'' conditions linking the beta's, alpha's (as well as the residuals) and the weights of the proxy por...

  19. Quasiparticle self-consistent GW theory.

    Science.gov (United States)

    van Schilfgaarde, M; Kotani, Takao; Faleev, S

    2006-06-09

    In past decades the scientific community has been looking for a reliable first-principles method to predict the electronic structure of solids with high accuracy. Here we present an approach which we call the quasiparticle self-consistent approximation. It is based on a kind of self-consistent perturbation theory, where the self-consistency is constructed to minimize the perturbation. We apply it to selections from different classes of materials, including alkali metals, semiconductors, wide band gap insulators, transition metals, transition metal oxides, magnetic insulators, and rare earth compounds. Apart from some mild exceptions, the properties are very well described, particularly in weakly correlated cases. Self-consistency dramatically improves agreement with experiment, and is sometimes essential. Discrepancies with experiment are systematic, and can be explained in terms of approximations made.

  20. Assessment of charge-transfer excitations with time-dependent, range-separated density functional theory based on long-range MP2 and multiconfigurational self- consistent field wave functions

    DEFF Research Database (Denmark)

    Hedegård, Erik D.; Jensen, Hans Jørgen Aagaard; Knecht, Stefan;

    2013-01-01

    formulation of multi-determinantal TD-DFT schemes where excitation classes, which are absent in conventional TD-DFT spectra (like for example double excitations), can be addressed. This paper investigates the combination of both the long-range Multi-Configuration Self-Consistent Field (MCSCF) and Second Order...... TD-MC-srDFT and performs slightly better against the reference data for this small subset. Beyond the proof-of-principle calculations comprising the first part of this contribution, we additionally studied the low-lying singlet excited states (S1 and S2) of the retinal chromophore. The chromophore...... displays multireference character in the ground state and both excited states exhibit considerable double excitation character, which in turn cannot be described within standard TD-DFT, due to the adiabatic approximation. However, a TD-MC-srDFT approach can account for the multireference character...

  1. Nonorthogonal orbital based n-body reduced density matrices and their applications to valence bond theory. III. Second-order perturbation theory using valence bond self-consistent field function as reference.

    Science.gov (United States)

    Chen, Zhenhua; Chen, Xun; Ying, Fuming; Gu, Junjing; Zhang, Huaiyu; Wu, Wei

    2014-10-07

    Using the formulas and techniques developed in Papers I and II of this series, the recently developed second-order perturbation theory based on a valence bond self-consistent field reference function (VBPT2) has been extended by using the internally contracted correction wave function. This ansatz strongly reduces the size of the interaction space compared to the uncontracted wave function and thus improves the capability of the VBPT2 method dramatically. Test calculations show that internally contracted VBPT2 using only a small number of reference valence bond functions, can give results as accuracy as the VBPT2 method and other more sophisticated methods such as full configuration interaction and multireference configuration interaction.

  2. Self consistent modeling of accretion columns in accretion powered pulsars

    Science.gov (United States)

    Falkner, Sebastian; Schwarm, Fritz-Walter; Wolff, Michael Thomas; Becker, Peter A.; Wilms, Joern

    2016-04-01

    We combine three physical models to self-consistently derive the observed flux and pulse profiles of neutron stars' accretion columns. From the thermal and bulk Comptonization model by Becker & Wolff (2006) we obtain seed photon continua produced in the dense inner regions of the accretion column. In a thin outer layer these seed continua are imprinted with cyclotron resonant scattering features calculated using Monte Carlo simulations. The observed phase and energy dependent flux corresponding to these emission profiles is then calculated, taking relativistic light bending into account. We present simulated pulse profiles and the predicted dependency of the observable X-ray spectrum as a function of pulse phase.

  3. Relativistic Scott correction in self-generated magnetic fields

    DEFF Research Database (Denmark)

    Erdos, Laszlo; Fournais, Søren; Solovej, Jan Philip

    2012-01-01

    /3}$ and it is unchanged by including the self-generated magnetic field. We prove the first correction term to this energy, the so-called Scott correction of the form $S(\\alpha Z) Z^2$. The current paper extends the result of \\cite{SSS} on the Scott correction for relativistic molecules to include a self......-generated magnetic field. Furthermore, we show that the corresponding Scott correction function $S$, first identified in \\cite{SSS}, is unchanged by including a magnetic field. We also prove new Lieb-Thirring inequalities for the relativistic kinetic energy with magnetic fields....

  4. Relativistic RPA in axial symmetry

    CERN Document Server

    Arteaga, D Pena; 10.1103/PhysRevC.77.034317

    2009-01-01

    Covariant density functional theory, in the framework of self-consistent Relativistic Mean Field (RMF) and Relativistic Random Phase approximation (RPA), is for the first time applied to axially deformed nuclei. The fully self-consistent RMF+RRPA equations are posed for the case of axial symmetry and non-linear energy functionals, and solved with the help of a new parallel code. Formal properties of RPA theory are studied and special care is taken in order to validate the proper decoupling of spurious modes and their influence on the physical response. Sample applications to the magnetic and electric dipole transitions in $^{20}$Ne are presented and analyzed.

  5. Simulations of ion acceleration at non-relativistic shocks: ii) magnetic field amplification and particle diffusion

    CERN Document Server

    Caprioli, Damiano

    2014-01-01

    We use large hybrid (kinetic ions-fluid electrons) simulations to study ion acceleration and generation of magnetic turbulence due to the streaming of energetic particles that are self-consistently accelerated at non-relativistic shocks. When acceleration is efficient (at quasi-parallel shocks), we find that the magnetic field develops transverse components and is significantly amplified in the pre-shock medium. The total amplification factor is larger than 10 for shocks with Mach number $M=100$, and scales with the square root of $M$. We find that in the shock precursor the energy spectral density of excited magnetic turbulence is proportional to spectral energy distribution of accelerated particles at corresponding resonant momenta, in good agreement with the predictions of quasilinear theory of diffusive shock acceleration. We discuss the role of Bell's instability, which is predicted and found to grow faster than resonant instability in shocks with $M\\gtrsim 30$. Ahead of these strong shocks we distinguis...

  6. Magnetic moments of 33Mg in the time-odd relativistic mean field approach

    Institute of Scientific and Technical Information of China (English)

    2009-01-01

    The configuration-fixed deformation constrained relativistic mean field approach with time-odd component has been applied to investigate the ground state properties of 33Mg with effective interaction PK1.The ground state of 33Mg has been found to be prolate deformed,β2=0.23,with the odd neutron in 1/2[330] orbital and the energy -251.85 MeV which is close to the data -252.06 MeV.The magnetic moment -0.9134 μN is obtained with the effective electromagnetic current which well reproduces the data -0.7456 μN self-consistently without introducing any parameter.The energy splittings of time reversal conjugate states,the neutron current,the energy contribution from the nuclear magnetic potential,and the effect of core polarization are discussed in detail.

  7. Magnetic field evolution in relativistic unmagnetized collisionless shocks

    CERN Document Server

    Keshet, Uri; Spitkovsky, Anatoly; Waxman, Eli

    2008-01-01

    We study relativistic unmagnetized collisionless shocks using unprecedentedly large particle-in-cell simulations of two-dimensional pair plasma. High energy particles accelerated by the shock are found to drive magnetic field evolution on a time scale >10^4 plasma times. Progressively stronger magnetic fields are generated on larger scales in a growing region around the shock. Shock-generated magnetic fields and accelerated particles carry >1% and >10% of the downstream energy flux respectively. Our results suggest limits on the magnetization of relativistic astrophysical flows.

  8. General Relativistic Mean Field Theory for rotating nuclei

    Energy Technology Data Exchange (ETDEWEB)

    Madokoro, Hideki [Kyushu Univ., Fukuoka (Japan). Dept. of Physics; Matsuzaki, Masayuki

    1998-03-01

    The {sigma}-{omega} model Lagrangian is generalized to an accelerated frame by using the technique of general relativity which is known as tetrad formalism. We apply this model to the description of rotating nuclei within the mean field approximation, which we call General Relativistic Mean Field Theory (GRMFT) for rotating nuclei. The resulting equations of motion coincide with those of Munich group whose formulation was not based on the general relativistic transformation property of the spinor fields. Some numerical results are shown for the yrast states of the Mg isotopes and the superdeformed rotational bands in the A {approx} 60 mass region. (author)

  9. Strong-field relativistic processes in highly charged ions

    Energy Technology Data Exchange (ETDEWEB)

    Postavaru, Octavian

    2010-12-08

    In this thesis we investigate strong-field relativistic processes in highly charged ions. In the first part, we study resonance fluorescence of laser-driven highly charged ions in the relativistic regime by solving the time-dependent master equation in a multi-level model. Our ab initio approach based on the Dirac equation allows for investigating highly relativistic ions, and, consequently, provides a sensitive means to test correlated relativistic dynamics, bound-state quantum electrodynamic phenomena and nuclear effects by applying coherent light with x-ray frequencies. Atomic dipole or multipole moments may be determined to unprecedented accuracy by measuring the interference-narrowed fluorescence spectrum. Furthermore, we investigate the level structure of heavy hydrogenlike ions in laser beams. Interaction with the light field leads to dynamic shifts of the electronic energy levels, which is relevant for spectroscopic experiments. We apply a fully relativistic description of the electronic states by means of the Dirac equation. Our formalism goes beyond the dipole approximation and takes into account non-dipole effects of retardation and interaction with the magnetic field components of the laser beam. We predicted cross sections for the inter-shell trielectronic recombination (TR) and quadruelectronic recombination processes which have been experimentally confirmed in electron beam ion trap measurements, mainly for C-like ions, of Ar, Fe and Kr. For Kr{sup 30}+, inter-shell TR contributions of nearly 6% to the total resonant photorecombination rate were found. (orig.)

  10. Spurious Shell Closures in the Relativistic Mean Field Model

    CERN Document Server

    Geng, L S; Toki, H; Long, W H; Shen, G

    2006-01-01

    Following a systematic theoretical study of the ground-state properties of over 7000 nuclei from the proton drip line to the neutron drip line in the relativistic mean field model [Prog. Theor. Phys. 113 (2005) 785], which is in fair agreement with existing experimental data, we observe a few spurious shell closures, i.e. proton shell closures at Z=58 and Z=92. These spurious shell closures are found to persist in all the effective forces of the relativistic mean field model, e.g. TMA, NL3, PKDD and DD-ME2.

  11. A self-consistent Maltsev pulse model

    Science.gov (United States)

    Buneman, O.

    1985-04-01

    A self-consistent model for an electron pulse propagating through a plasma is presented. In this model, the charge imbalance between plasma ions, plasma electrons and pulse electrons creates the travelling potential well in which the pulse electrons are trapped.

  12. Extragalactic jets with helical magnetic fields: relativistic MHD simulations

    CERN Document Server

    Keppens, R; van der Holst, B; Casse, F

    2008-01-01

    Extragalactic jets are inferred to harbor dynamically important, organized magnetic fields which presumably aid in the collimation of the relativistic jet flows. We here explore by means of grid-adaptive, high resolution numerical simulations the morphology of AGN jets pervaded by helical field and flow topologies. We concentrate on morphological features of the bow shock and the jet beam behind the Mach disk, for various jet Lorentz factors and magnetic field helicities. We investigate the influence of helical magnetic fields on jet beam propagation in overdense external medium. We use the AMRVAC code, employing a novel hybrid block-based AMR strategy, to compute ideal plasma dynamics in special relativity. The helicity of the beam magnetic field is effectively transported down the beam, with compression zones in between diagonal internal cross-shocks showing stronger toroidal field regions. In comparison with equivalent low-relativistic jets which get surrounded by cocoons with vortical backflows filled by ...

  13. A hybrid framework of first principles molecular orbital calculations and a three-dimensional integral equation theory for molecular liquids: Multi-center molecular Ornstein–Zernike self-consistent field approach

    Energy Technology Data Exchange (ETDEWEB)

    Kido, Kentaro, E-mail: kido.kentaro@jaea.go.jp [Nuclear Safety Research Center, Japan Atomic Energy Agency, 2-4 Shirane, Shirakata, Tokai-mura, Naka-gun, Ibaraki 319-1195 (Japan); Kasahara, Kento [Department of Molecular Engineering, Graduate School of Engineering, Kyoto University, Nishikyo-ku, Kyoto 615-8510 (Japan); Yokogawa, Daisuke [Department of Chemistry, Graduate School of Science, Nagoya University, Chikusa, Nagoya 464-8602 (Japan); Institute of Transformative Bio-Molecules (WPI-ITbM), Nagoya University, Chikusa, Nagoya 464-8062 (Japan); Sato, Hirofumi [Department of Molecular Engineering, Graduate School of Engineering, Kyoto University, Nishikyo-ku, Kyoto 615-8510 (Japan); Elements Strategy Institute for Catalysts and Batteries (ESICB), Kyoto University, Katsura, Kyoto 615-8520 (Japan)

    2015-07-07

    In this study, we reported the development of a new quantum mechanics/molecular mechanics (QM/MM)-type framework to describe chemical processes in solution by combining standard molecular-orbital calculations with a three-dimensional formalism of integral equation theory for molecular liquids (multi-center molecular Ornstein–Zernike (MC-MOZ) method). The theoretical procedure is very similar to the 3D-reference interaction site model self-consistent field (RISM-SCF) approach. Since the MC-MOZ method is highly parallelized for computation, the present approach has the potential to be one of the most efficient procedures to treat chemical processes in solution. Benchmark tests to check the validity of this approach were performed for two solute (solute water and formaldehyde) systems and a simple S{sub N}2 reaction (Cl{sup −} + CH{sub 3}Cl → ClCH{sub 3} + Cl{sup −}) in aqueous solution. The results for solute molecular properties and solvation structures obtained by the present approach were in reasonable agreement with those obtained by other hybrid frameworks and experiments. In particular, the results of the proposed approach are in excellent agreements with those of 3D-RISM-SCF.

  14. Stable Propagating Waves and Wake Fields in Relativistic Electromagnetic Plasma

    Institute of Scientific and Technical Information of China (English)

    DUAN Yi-Shi; XIE Bai-Song; TIAN Miao; YIN Xin-Tao; ZHANG Xin-Hui

    2008-01-01

    Stable propagating waves and wake fields in relativistic electromagnetic plasma are investigated. The incident electromagnetic field has a finite initial constant amplitude meanwhile the longitudinal momentum of electrons is taken into account in the problem. It is found that in the moving frame with transverse wave group velocity the stable propagating transverse electromagnetic waves and longitudinal plasma wake fields can exist in the appropriate regime of plasma.

  15. Relativistic Motion of Spinning Particles in a Gravitational Field

    OpenAIRE

    Chicone, C.; Mashhoon, B.; Punsly, B.

    2005-01-01

    The relative motion of a classical relativistic spinning test particle is studied with respect to a nearby free test particle in the gravitational field of a rotating source. The effects of the spin-curvature coupling force are elucidated and the implications of the results for the motion of rotating plasma clumps in astrophysical jets are discussed.

  16. Relativistic motion of spinning particles in a gravitational field

    Science.gov (United States)

    Chicone, C.; Mashhoon, B.; Punsly, B.

    2005-08-01

    The relative motion of a classical relativistic spinning test particle is studied with respect to a nearby free test particle in the gravitational field of a rotating source. The effects of the spin-curvature coupling force are elucidated and the implications of the results for the motion of rotating plasma clumps in astrophysical jets are discussed.

  17. Cranked Relativistic Mean Field Description of Superdeformed Rotational Bands

    OpenAIRE

    Afanasjev, A. V.; Lalazissis, G. A.; Ring, P.

    1997-01-01

    The cranked relativistic mean field theory is applied for a detailed investigation of eight superdeformed rotational bands observed in $^{151}$Tb. It is shown that this theory is able to reproduce reasonably well not only the dynamic moments of inertia $J^{(2)}$ of the observed bands but also the alignment properties of the single-particle orbitals.

  18. A generally-relativistic gauge classification of the Dirac fields

    CERN Document Server

    Fabbri, Luca

    2016-01-01

    We consider generally-relativistic gauge transformations for the spinorial fields finding two mutually exclusive but together exhaustive classes in which fermions are placed adding supplementary information to the results obtained by Lounesto, and identifying quantities analogous to the momentum vector and the Pauli-Lubanski axial vector we discuss how our results are similar to those obtained by Wigner; by taking into account the most general Dirac equations we will investigate the consequences for the dynamics: and in particular we shall address the problem of getting the non-relativistic approximation in a consistent way. We are going to comment on extensions.

  19. Self-consistency in Capital Markets

    Science.gov (United States)

    Benbrahim, Hamid

    2013-03-01

    Capital Markets are considered, at least in theory, information engines whereby traders contribute to price formation with their diverse perspectives. Regardless whether one believes in efficient market theory on not, actions by individual traders influence prices of securities, which in turn influence actions by other traders. This influence is exerted through a number of mechanisms including portfolio balancing, margin maintenance, trend following, and sentiment. As a result market behaviors emerge from a number of mechanisms ranging from self-consistency due to wisdom of the crowds and self-fulfilling prophecies, to more chaotic behavior resulting from dynamics similar to the three body system, namely the interplay between equities, options, and futures. This talk will address questions and findings regarding the search for self-consistency in capital markets.

  20. Self-consistent Green's function approaches

    CERN Document Server

    Barbieri, Carlo

    2016-01-01

    We present the fundamental techniques and working equations of many-body Green's function theory for calculating ground state properties and the spectral strength. Green's function methods closely relate to other polynomial scaling approaches discussed in chapters~8 and ~10. However, here we aim directly at a global view of the many-fermion structure. We derive the working equations for calculating many-body propagators, using both the Algebraic Diagrammatic Construction technique and the self-consistent formalism at finite temperature. Their implementation is discussed, as well as the the inclusion of three-nucleon interactions. The self-consistency feature is essential to guarantee thermodynamic consistency. The paring and neutron matter models introduced in previous chapters are solved and compared with the other methods in this book.

  1. Self-consistent model of fermions

    CERN Document Server

    Yershov, V N

    2002-01-01

    We discuss a composite model of fermions based on three-flavoured preons. We show that the opposite character of the Coulomb and strong interactions between these preons lead to formation of complex structures reproducing three generations of quarks and leptons with all their quantum numbers and masses. The model is self-consistent (it doesn't use input parameters). Nevertheless, the masses of the generated structures match the experimental values.

  2. Self-consistent structure of metallic hydrogen

    Science.gov (United States)

    Straus, D. M.; Ashcroft, N. W.

    1977-01-01

    A calculation is presented of the total energy of metallic hydrogen for a family of face-centered tetragonal lattices carried out within the self-consistent phonon approximation. The energy of proton motion is large and proper inclusion of proton dynamics alters the structural dependence of the total energy, causing isotropic lattices to become favored. For the dynamic lattice the structural dependence of terms of third and higher order in the electron-proton interaction is greatly reduced from static lattice equivalents.

  3. The Morphology of the Galactic Dark Matter Synchrotron Emission with Self-Consistent Cosmic Ray Diffusion Models

    CERN Document Server

    Linden, Tim; Anderson, Brandon

    2010-01-01

    A generic prediction in the paradigm of weakly interacting dark matter is the production of relativistic particles from dark matter pair-annihilation in regions of high dark matter density. Ultra-relativistic electrons and positrons produced in the center of the Galaxy by dark matter annihilation should produce a diffuse synchrotron emission. While the spectral shape of the synchrotron dark matter haze depends on the particle model (and secondarily on the galactic magnetic fields), the morphology of the haze depends primarily on (1) the dark matter density distribution, (2) the galactic magnetic field morphology, and (3) the diffusion model for high-energy cosmic-ray leptons. Interestingly, an unidentified excess of microwave radiation with characteristics similar to those predicted by dark matter models has been claimed to exist near the galactic center region in the data reported by the WMAP satellite, and dubbed the "WMAP haze". In this study, we carry out a self-consistent treatment of the variables enume...

  4. Influence of ion effects on a space charge limited field emission flow: from non-relativistic to ultra-relativistic regimes

    Science.gov (United States)

    Lin, M. C.; Chang, P. C.; Lu, P. S.; Verboncoeur, J. P.

    2011-10-01

    Influence of ion effects on a space charge limited field emission flow has been studied systematically, by employing both analytical and numerical approaches. In our model, the field emission of electrons is described by the Fowler-Nordheim equation. The cathode plasma and surface properties are considered within the framework of an effective work function approximation. Ionization effects at the anode as well as electron space-charge effects are described by Poisson's equation coupled with the energy conservation equation including the relativistic effects. The calculations are carried out self-consistently to yield the steady states of the bipolar flow. The electric field on the cathode surface is found to be saturated due to space charge effects and is determined by the effective work function approximately. In addition, the upstream ion current bas been treated as a tuning parameter. It is found that the field emission currents in the presence of saturated ion currents can be enhanced to be nearly 1.8, 1.5, and 1.4 times of the cases with no upstream ion current in non-relativistic, intermediate, and ultra-relativistic regimes, respectively. The solutions have also been verified using 1D PIC simulations, as implemented in the OOPD1 code developed by PTSG of UC Berkeley. Work supported by the National Science Council, Taiwan, R.O.C. under Grant No. NSC 96-2112-M-030-004-MY3, National Center for Theoretical Sciences, and National Center for High-Performance Computing, Taiwan, ROC which provides the computing resources.

  5. Radiation from relativistic shocks with turbulent magnetic fields

    CERN Document Server

    Nishikawa, K -I; Medvedev, M; Zhang, B; Hardee, P; Nordlund, A; Frederiksen, J; Mizuno, Y; Sol, H; Pohl, M; Hartmann, D H; Oka, M; Fishman, G J

    2009-01-01

    Using our new 3-D relativistic electromagnetic particle (REMP) code parallelized with MPI, we investigated long-term particle acceleration associated with a relativistic electron-positron jet propagating in an unmagnetized ambient electron-positron plasma. The simulations were performed using a much longer simulation system than our previous simulations in order to investigate the full nonlinear stage of the Weibel instability and its particle acceleration mechanism. Cold jet electrons are thermalized and ambient electrons are accelerated in the resulting shocks. Acceleration of ambient electrons leads to a maximum ambient electron density three times larger than the original value. Behind the bow shock in the jet shock strong electromagnetic fields are generated. These fields may lead to time dependent afterglow emission. We calculated radiation from electrons propagating in a uniform parallel magnetic field to verify the technique. We also used the new technique to calculate emission from electrons based on...

  6. Microscopic Processes in Global Relativistic Jets Containing Helical Magnetic Fields

    CERN Document Server

    Nishikawa, Ken-Ichi; Niemiec, Jacek; Kobzar, Oleh; Pohl, Martin; Gomez, Jose L; Dutan, Ioana; Pe'er, Asaf; Frederiksen, Jacob Trier; Nordlund, AAke; Meli, Athina; Sol, Helene; Hardee, Philip E; Hartmann, Dieter H

    2016-01-01

    In the study of relativistic jets one of the key open questions is their interaction with the environment on the microscopic level. Here, we study the initial evolution of both electron$-$proton ($e^{-}-p^{+}$) and electron$-$positron ($e^{\\pm}$) relativistic jets containing helical magnetic fields, focusing on their interaction with an ambient plasma. We have performed simulations of "global" jets containing helical magnetic fields in order to examine how helical magnetic fields affect kinetic instabilities such as the Weibel instability, the kinetic Kelvin-Helmholtz instability (kKHI) and the Mushroom instability (MI). In our initial simulation study these kinetic instabilities are suppressed and new types of instabilities can grow. In the $e^{-}-p^{+}$ jet simulation a recollimation-like instability occurs and jet electrons are strongly perturbed. In the $e^{\\pm}$ jet simulation a recollimation-like instability occurs at early times followed by a kinetic instability and the general structure is similar to ...

  7. Self-consistent conversion of a viscous fluid to particles

    Science.gov (United States)

    Molnar, Denes; Wolff, Zack

    2017-02-01

    Comparison of hydrodynamic and "hybrid" hydrodynamics+transport calculations with heavy-ion data inevitably requires the conversion of the fluid to particles. For dissipative fluids the conversion is ambiguous without additional theory input complementing hydrodynamics. We obtain self-consistent shear viscous phase-space corrections from linearized Boltzmann transport theory for a gas of hadrons. These corrections depend on the particle species, and incorporating them in Cooper-Frye freeze-out affects identified particle observables. For example, with additive quark model cross sections, proton elliptic flow is larger than pion elliptic flow at moderately high pT in Au+Au collisions at the BNL Relativistic Heavy Ion Collider. This is in contrast to Cooper-Frye freeze-out with the commonly used "democratic Grad" ansatz that assumes no species dependence. Various analytic and numerical results are also presented for massless and massive two-component mixtures to better elucidate how species dependence arises. For convenient inclusion in pure hydrodynamic and hybrid calculations, Appendix G contains self-consistent viscous corrections for each species both in tabulated and parametrized form.

  8. Relativistic Scott correction in self-generated magnetic fields

    DEFF Research Database (Denmark)

    Erdös, Laszlo; Fournais, Søren; Solovej, Jan Philip

    2012-01-01

    We consider a large neutral molecule with total nuclear charge $Z$ in a model with self-generated classical magnetic field and where the kinetic energy of the electrons is treated relativistically. To ensure stability, we assume that $Z \\alpha .../3}$ and it is unchanged by including the self-generated magnetic field. We prove the first correction term to this energy, the so-called Scott correction of the form $S(\\alpha Z) Z^2$. The current paper extends the result of \\cite{SSS} on the Scott correction for relativistic molecules to include a self-generated...... constant. We are interested in the ground state energy in the simultaneous limit $Z \\rightarrow \\infty$, $\\alpha \\rightarrow 0$ such that $\\kappa=Z \\alpha$ is fixed. The leading term in the energy asymptotics is independent of $\\kappa$, it is given by the Thomas-Fermi energy of order $Z^{7...

  9. A RELATIVISTIC QUASI-STATIC MODEL FOR ELECTRONS IN INTENSE LASER FIELDS

    Institute of Scientific and Technical Information of China (English)

    CHEN BAO-ZHEN

    2001-01-01

    A relativistic quasi-static model for the motion of the electrons in relativistic laser fields is proposed. Using the model, the recent experimental results about the generation of the hot electrons in relativistic laser fields can be fit quite well and the important role of the rescattering can be shown clearly.

  10. Cluster decay in very heavy nuclei in Relativistic Mean Field

    OpenAIRE

    Bhattacharya, Madhubrata; Gangopadhyay, G.

    2008-01-01

    Exotic cluster decay of very heavy nuclei has been studied in the microscopic Super-Asymmetric Fission Model. Relativistic Mean Field model with the force FSU Gold has been employed to obtain the densities of the cluster and the daughter nuclei. The microscopic nuclear interaction DDM3Y1, which has an exponential density dependence, and the Coulomb interaction have been used in the double folding model to obtain the potential between the cluster and the daughter. Half life values have been ca...

  11. Covariant density functional theory for decay of deformed proton emitters: A self-consistent approach

    Directory of Open Access Journals (Sweden)

    L.S. Ferreira

    2016-02-01

    Full Text Available Proton radioactivity from deformed nuclei is described for the first time by a self-consistent calculation based on covariant relativistic density functionals derived from meson exchange and point coupling models. The calculation provides an important new test to these interactions at the limits of stability, since the mixing of different angular momenta in the single particle wave functions is probed.

  12. Covariant density functional theory for decay of deformed proton emitters: A self-consistent approach

    Energy Technology Data Exchange (ETDEWEB)

    Ferreira, L.S., E-mail: flidia@tecnico.ulisboa.pt [Center of Physics and Engineering of Advanced Materials, CeFEMA, and Departamento de Física, Instituto Superior Técnico, Universidade de Lisboa, Avenida Rovisco Pais, P1049-001 Lisbon (Portugal); Maglione, E. [Dipartimento di Fisica e Astronomia “G. Galilei”, Via Marzolo 8, I-35131 Padova (Italy); Istituto Nazionale di Fisica Nucleare, Padova (Italy); Ring, P. [Physik Department der Technischen Universität München, D-85748 Garching (Germany)

    2016-02-10

    Proton radioactivity from deformed nuclei is described for the first time by a self-consistent calculation based on covariant relativistic density functionals derived from meson exchange and point coupling models. The calculation provides an important new test to these interactions at the limits of stability, since the mixing of different angular momenta in the single particle wave functions is probed.

  13. A minimal model of self-consistent partial synchrony

    Science.gov (United States)

    Clusella, Pau; Politi, Antonio; Rosenblum, Michael

    2016-09-01

    We show that self-consistent partial synchrony in globally coupled oscillatory ensembles is a general phenomenon. We analyze in detail appearance and stability properties of this state in possibly the simplest setup of a biharmonic Kuramoto-Daido phase model as well as demonstrate the effect in limit-cycle relaxational Rayleigh oscillators. Such a regime extends the notion of splay state from a uniform distribution of phases to an oscillating one. Suitable collective observables such as the Kuramoto order parameter allow detecting the presence of an inhomogeneous distribution. The characteristic and most peculiar property of self-consistent partial synchrony is the difference between the frequency of single units and that of the macroscopic field.

  14. Diffusion of relativistic gas mixtures in gravitational fields

    CERN Document Server

    Kremer, Gilberto M

    2013-01-01

    A mixture of relativistic gases of non-disparate rest masses in a Schwarzschild metric is studied on the basis of a relativistic Boltzmann equation in the presence of gravitational fields. A BGK-type model equation of the collision operator of the Boltzmann equation is used in order to compute the non-equilibrium distribution functions by the Chapman-Enskog method. The main focus of this work is to obtain Fick's law without the thermal-diffusion cross-effect. Fick's law has four contributions, two of them are the usual terms proportional to the gradients of concentration and pressure. The other two are of the same nature as those which appears in Fourier's law in the presence of gravitational fields and are related with an acceleration and gravitational potential gradient, but unlike Fourier's law these two last terms are of non-relativistic order. Furthermore, it is shown that the coefficients of diffusion depend on the gravitational potential and they become larger than those in the absence of it.

  15. Modelling general relativistic perfect fluids in field theoretic language

    CERN Document Server

    Mitskievich, N V

    1999-01-01

    Skew-symmetric massless fields, their potentials being $r$-forms, are close analogues of Maxwell's field (though the non-linear cases also should be considered). We observe that only two of them ($r=$2 and 3) automatically yield stress-energy tensors characteristic to normal perfect fluids. It is shown that they naturally describe both non-rotating ($r=2$) and rotating (then a combination of $r=2$ and $r=3$ fields is indispensable) general relativistic perfect fluids possessing every type of equations of state. Meanwile, a free $r=3$ field is completely equivalent to appearance of the cosmological term in Einstein's equations. Sound waves represent perturbations propagating on the background of the $r=2$ field. Some exotic properties of these two fields are outlined.

  16. Microscopic Processes in Global Relativistic Jets Containing Helical Magnetic Fields

    Directory of Open Access Journals (Sweden)

    Ken-Ichi Nishikawa

    2016-09-01

    Full Text Available In the study of relativistic jets one of the key open questions is their interaction with the environment on the microscopic level. Here, we study the initial evolution of both electron–proton ( e − – p + and electron–positron ( e ± relativistic jets containing helical magnetic fields, focusing on their interaction with an ambient plasma. We have performed simulations of “global” jets containing helical magnetic fields in order to examine how helical magnetic fields affect kinetic instabilities such as the Weibel instability, the kinetic Kelvin-Helmholtz instability (kKHI and the Mushroom instability (MI. In our initial simulation study these kinetic instabilities are suppressed and new types of instabilities can grow. In the e − – p + jet simulation a recollimation-like instability occurs and jet electrons are strongly perturbed. In the e ± jet simulation a recollimation-like instability occurs at early times followed by a kinetic instability and the general structure is similar to a simulation without helical magnetic field. Simulations using much larger systems are required in order to thoroughly follow the evolution of global jets containing helical magnetic fields.

  17. Fluctuations in the relativistic plasma and primordial magnetic fields

    Energy Technology Data Exchange (ETDEWEB)

    Lemoine, D. (Institut d' Astrophysique de Paris, CNRS, 98bis Bd Arago, F-75014 Paris (France) DAEC, Observatoire de Paris, Universite Paris VII, CNRS (UA173), F-92195 Meudon Cedex (France))

    1995-03-15

    The stochastic fluctuations of the electromagnetic field in a relativistic electron-positron plasma are studied. The correlation functions of the fluctuating four-current, electric and magnetic fields are computed to leading order using the Schwinger-Keldysh closed time path formulation of thermal field theory. As an application, we consider the scenario proposed by Tajima [ital et] [ital al]. for generating a primordial magnetic field from thermal fluctuations in the prerecombination plasma. We compute the level of magnetic fluctuations sustained by the pair plasma at or before the epoch of big bang nucleosynthesis and conclude that the early Universe was pervaded by a strong low-frequency, albeit small-scale, random magnetic field. The astrophysical implications are briefly discussed.

  18. Relativistic Mean-Field Models and Nuclear Matter Constraints

    CERN Document Server

    Dutra, M; Carlson, B V; Delfino, A; Menezes, D P; Avancini, S S; Stone, J R; Providência, C; Typel, S

    2013-01-01

    This work presents a preliminary study of 147 relativistic mean-field (RMF) hadronic models used in the literature, regarding their behavior in the nuclear matter regime. We analyze here different kinds of such models, namely: (i) linear models, (ii) nonlinear \\sigma^3+\\sigma^4 models, (iii) \\sigma^3+\\sigma^4+\\omega^4 models, (iv) models containing mixing terms in the fields \\sigma and \\omega, (v) density dependent models, and (vi) point-coupling ones. In the finite range models, the attractive (repulsive) interaction is described in the Lagrangian density by the \\sigma (\\omega) field. The isospin dependence of the interaction is modeled by the \\rho meson field. We submit these sets of RMF models to eleven macroscopic (experimental and empirical) constraints, used in a recent study in which 240 Skyrme parametrizations were analyzed. Such constraints cover a wide range of properties related to symmetric nuclear matter (SNM), pure neutron matter (PNM), and both SNM and PNM.

  19. Relativistic Mean Field Study on Halo Structures of Mirror Nuclei

    Institute of Scientific and Technical Information of China (English)

    LIANG Yu-Jie; LI Yan-Song; LIU Zu-Hua; ZHOU Hong-Yu

    2009-01-01

    Halo structures of some light mirror nuclei are investigated with the relativistic mean field (RMF) theory.The calculations show that the dispersion of the valence proton is larger than that of the valence neutron in its mirror nucleus,the difference between the root-mean-square (rms) radius of the valence nucleon in each pair of mirror nuclei becomes smailer with the increase of the mass number A,and all the ratios of the rms radius of the valence nucleon to that of the matter in each pair o~ mirror nuclei decrease almost linearly with the increase of the mass number A.

  20. A New Parameter Set for the Relativistic Mean Field Theory

    CERN Document Server

    Nerlo-Pomorska, B; Nerlo-Pomorska, Bozena; Sykut, Joanna

    2004-01-01

    Subtracting the Strutinsky shell corrections from the selfconsistent energies obtained within the Relativistic Mean Field Theory (RMFT) we have got estimates for the macroscopic part of the binding energies of 142 spherical even-even nuclei. By minimizing their root mean square deviations from the values obtained with the Lublin-Srasbourg Drop (LSD) model with respect to the nine RMFT parameters we have found the optimal set (NL4). The new parameters reproduce also the radii of these nuclei with an accuracy comparable with that obtained with the NL1 and NL3 sets.

  1. Magnetic field modification to the relativistic runaway electron avalanche length

    Science.gov (United States)

    Cramer, E. S.; Dwyer, J. R.; Rassoul, H. K.

    2016-11-01

    This paper explores the impact of the geomagnetic field on the relativistic runaway electron avalanche length, λe-. Coleman and Dwyer (2006) developed an analytical fit to Monte Carlo simulations using the Runaway Electron Avalanche Model. In this work, we repeat this process but with the addition of the geomagnetic field in the range of [100,900]/n μT, where n is the ratio of the density of air at altitude to the sea level density. As the ambient electric field approaches the runaway threshold field (Eth≈284 kV/m sea level equivalent), it is shown that the magnetic field has an impact on the orientation of the resulting electron beam. The runaway electrons initially follow the vertically oriented electric field but then are deflected in the v × B direction, and as such, the electrons experience more dynamic friction due to the increase in path length. This will be shown to result in a difference in the avalanche length from the case where B = 0. It will also be shown that the average energy of the runaway electrons will decrease while the required electric field to produce runaway electrons increases. This study is also important in understanding the physics of terrestrial gamma ray flashes (TGFs). Not only will this work impact relativistic feedback rates determined from simulations, it may also be useful in studying spectroscopy of TGFs observed from balloon and aircraft measurements. These models may also be used in determining beaming properties of TGFs originating in the tropical regions seen from orbiting spacecraft.

  2. Polarization Signatures of Relativistic Magnetohydrodynamic Shocks in the Blazar Emission Region - I. Force-free Helical Magnetic Fields

    CERN Document Server

    Zhang, Haocheng; Li, Hui; Böttcher, Markus

    2015-01-01

    The optical radiation and polarization signatures in blazars are known to be highly variable during flaring activities. It is frequently argued that shocks are the main driver of the flaring events. However, the spectral variability modelings generally lack detailed considerations of the self-consistent magnetic field evolution modeling, thus so far the associated optical polarization signatures are poorly understood. We present the first simultaneous modeling of the optical radiation and polarization signatures based on 3D magnetohydrodynamic simulations of relativistic shocks in the blazar emission environment, with the simplest physical assumptions. By comparing the results with observations, we find that shocks in a weakly magnetized environment will largely lead to significant changes in the optical polarization signatures, which are seldom seen in observations. Hence an emission region with relatively strong magnetization is preferred. In such an environment, slow shocks may produce minor flares with ei...

  3. Investigation of the Mg isotopes using the shell-model-like approach in relativistic mean field theory

    Science.gov (United States)

    Bai, Hong-Bo; Zhang, Zhen-Hua; Li, Xiao-Wei

    2016-11-01

    Ground state properties for Mg isotopes, including binding energies, one- and two-neutron separation energies, pairing energies, nuclear matter radii and quadrupole deformation parameters, are obtained from the self-consistent relativistic mean field (RMF) model with the pairing correlations treated by a shell-mode-like approach (SLAP), in which the particle-number is conserved and the blocking effects are treated exactly. The experimental data, including the binding energies and the one- and two-neutron separation energies, which are sensitive to the treatment of pairing correlations and block effects, are well reproduced by the RMF+SLAP calculations. Supported by NSFC (11465001,11275098, 11275248, 11505058,11165001) and Natural Science Foundation of Inner Mongolia of China (2016BS0102)

  4. Self-Consistent Study of Conjugated Aromatic Molecular Transistors

    Science.gov (United States)

    Wang, Jing; Liang, Yun-Ye; Chen, Hao; Wang, Peng; Note, R.; Mizuseki, H.; Kawazoe, Y.

    2010-06-01

    We study the current through conjugated aromatic molecular transistors modulated by a transverse field. The self-consistent calculation is realized with density function theory through the standard quantum chemistry software Gaussian03 and the non-equilibrium Green's function formalism. The calculated I - V curves controlled by the transverse field present the characteristics of different organic molecular transistors, the transverse field effect of which is improved by the substitutions of nitrogen atoms or fluorine atoms. On the other hand, the asymmetry of molecular configurations to the axis connecting two sulfur atoms is in favor of realizing the transverse field modulation. Suitably designed conjugated aromatic molecular transistors possess different I - V characteristics, some of them are similar to those of metal-oxide-semiconductor field-effect transistors (MOSFET). Some of the calculated molecular devices may work as elements in graphene electronics. Our results present the richness and flexibility of molecular transistors, which describe the colorful prospect of next generation devices.

  5. Large-Scale Self-Consistent Nuclear Mass Calculations

    CERN Document Server

    Stoitsov, M V; Dobaczewski, J; Nazarewicz, W

    2006-01-01

    The program of systematic large-scale self-consistent nuclear mass calculations that is based on the nuclear density functional theory represents a rich scientific agenda that is closely aligned with the main research directions in modern nuclear structure and astrophysics, especially the radioactive nuclear beam physics. The quest for the microscopic understanding of the phenomenon of nuclear binding represents, in fact, a number of fundamental and crucial questions of the quantum many-body problem, including the proper treatment of correlations and dynamics in the presence of symmetry breaking. Recent advances and open problems in the field of nuclear mass calculations are presented and discussed.

  6. Spacetime Dependence of Local Temperature in Relativistic Quantum Field Theory

    CERN Document Server

    Gransee, Michael

    2016-01-01

    The spacetime dependence of the inverse temperature four-vector $\\boldsymbol{\\beta}$ for certain states of the quantized Klein-Gordon field on (parts of) Minkowski spacetime is discussed. These states fulfill a recently proposed version of the Kubo-Martin-Schwinger (KMS) boundary value condition, the so-called "local KMS (LKMS) condition". It turns out that, depending on the mass parameter $m\\geq 0$, any such state can be extended either (i) to a LKMS state on some forward or backward lightcone, with $\\boldsymbol{\\beta}$ depending linearily on spacetime, or (ii) to a thermal equilibrium (KMS) state on all of Minkowski space with constant $\\boldsymbol{\\beta}$. This parallels previously known results for local thermal equilibrium (LTE) states of the quantized Klein-Gordon field. Furthermore, in the case of a massless field our results point to a discrepancy with some classic results in general approaches to (non-quantum) relativistic thermodynamics.

  7. Estimate of the maximum induced magnetic field in relativistic shocks

    Science.gov (United States)

    Ghorbanalilu, M.; Sadegzadeh, S.

    2017-01-01

    The proton-driven Weibel instability is a crucial process for amplifying the generated magnetic fields in gamma-ray bursts. An expression for the saturation level of magnetic fields is estimated in a relativistic shock consisting of electron-proton plasmas. Within the shock transition layer, the plasma is modelled with the waterbag and Maxwell-Jüttner distribution functions for asymmetric counter-propagating proton beams and isotropic background electrons, respectively. The proton-driven Weibel-type instability in the linear phase is investigated thoroughly and then the instability conditions and the stabilization mechanisms are considered in details just after the shutdown of the electron Weibel instability. The growth rate of the instability and the saturated magnetic field strength are obtained in terms of the effective proton beam Mach number, asymmetry parameter, and the background electron temperature. In this paper, fully relativistic kinetic treatment is used to formulate the dispersion relation for the proton Weibel-type instability. Then, by using the magnetic trapping criteria, the saturated magnetic field strength is computed. In the present scenario, the instability includes two stages: in the first stage the electron Weibel instability evolves very rapidly, but in the second one because of the free energy stored in the slow counter-propagating proton beams, the instability is further amplified in the context of electrons with an isotropic distribution function. Increment of the growth rate and saturated magnetic field by increasing (decreasing) the effective proton beam Mach number (the asymmetry parameter) is deduced from the results. It is shown that at the temperatures around 108 K a maximum magnetic field up to around 56 G can be detected by this mechanism after the saturation time.

  8. Thermodynamics of relativistic quantum fields: extracting energy from gravitational waves

    CERN Document Server

    Bruschi, David Edward

    2016-01-01

    We investigate the quantum thermodynamical properties of localised relativistic quantum fields that can be used as quantum thermal machines. We study the efficiency and power of energy transfer between the classical degrees of freedom, such as the energy input due to motion or to an impinging gravitational wave, and the excitations of the confined quantum field. We find that the efficiency of energy transfer depends dramatically on the input initial state of the system. Furthermore, we investigate the ability to extract the energy and to store it in a battery. This process is inefficient in optical cavities but is significantly enhanced when employing trapped Bose Einstein Condensates. Finally, we apply our techniques to a setup where an impinging gravitational wave excites the phononic modes of a Bose Einstein Condensate. We find that, in this case, the amount of energy transfer to the phonons increases with time and quickly approaches unity. These results suggest that, in the future, it might be possible to...

  9. Electric field gradients and Sternheimer-type properties of the BrCl molecule: correlated, relativistic, ab initio calculations and modelling of nuclear quadrupole coupling constants in complexes B ⋯ BrCl

    Science.gov (United States)

    Fowler, P. W.; Peebles, S. A.; Legon, A. C.; Sadlej, A. J.

    1996-07-01

    The generalised polarisabilities describing the response to an applied field of the electric field gradients at the nuclei of BrCl are calculated ab initio using the correlated CCSD(T) method with relativistic corrections estimated by the Douglas-Kroll 'no-pair' model. The magnitudes of 86.9 and 42.3 α0-1 for the electric field derivatives of the gradients at Br and Cl include substantial and opposing correlation and relativistic corrections amounting to -12% and -16% of the respective non-relativistic self-consistent-field values. Relevance of the calculations to the Townes-Dailey model of the measured nuclear quadrupole coupling constants of complexes B ⋯ BrCl of BrCl with a base B is discussed.

  10. Wakes in complex plasmas: A self-consistent kinetic theory.

    Science.gov (United States)

    Kompaneets, Roman; Morfill, Gregor E; Ivlev, Alexei V

    2016-06-01

    In ground-based experiments with complex (dusty) plasmas, charged microparticles are levitated against gravity by an electric field, which also drives ion flow in the parent gas. Existing analytical approaches to describe the electrostatic interaction between microparticles in such conditions generally ignore the field and ion-neutral collisions, assuming free ion flow with a certain approximation for the ion velocity distribution function (usually a shifted Maxwellian). We provide a comprehensive analysis of our previously proposed self-consistent kinetic theory including the field, ion-neutral collisions, and the corresponding ion velocity distribution. We focus on various limiting cases and demonstrate how the interplay of these factors results in different forms of the shielding potential.

  11. Wakes in complex plasmas: A self-consistent kinetic theory

    Science.gov (United States)

    Kompaneets, Roman; Morfill, Gregor E.; Ivlev, Alexei V.

    2016-06-01

    In ground-based experiments with complex (dusty) plasmas, charged microparticles are levitated against gravity by an electric field, which also drives ion flow in the parent gas. Existing analytical approaches to describe the electrostatic interaction between microparticles in such conditions generally ignore the field and ion-neutral collisions, assuming free ion flow with a certain approximation for the ion velocity distribution function (usually a shifted Maxwellian). We provide a comprehensive analysis of our previously proposed self-consistent kinetic theory including the field, ion-neutral collisions, and the corresponding ion velocity distribution. We focus on various limiting cases and demonstrate how the interplay of these factors results in different forms of the shielding potential.

  12. Self-consistent evolution of gas and cosmic rays in Cygnus A and similar FR II classic double radio sources

    CERN Document Server

    Mathews, William G

    2010-01-01

    In Cygnus A and other classical FR II double radio sources, powerful opposing jets from the cores of halo-centered galaxies drive out into the surrounding cluster gas, forming hotspots of shocked and compressed cluster gas at the jet extremities. The moving hotspots are sandwiched between two shocks. An inner-facing shock receives momentum and cosmic rays from the jet and creates additional cosmic rays that form a radio lobe elongated along the jet axis. An outer-facing bow shock moves directly into the undisturbed group or cluster gas, creating a cocoon of shocked gas enclosing the radio lobe. We describe computations that follow the self-consistent dynamical evolution of the shocked cluster gas and the relativistic synchrotron-emitting gas inside the lobes. Relativistic and non-relativistic components exchange momentum by interacting with small magnetic fields having dynamically negligible energy densities. The evolution of Cygnus A is governed almost entirely by cosmic ray energy flowing from the hotspots....

  13. Magnetic Field Generation and Particle Energization in Relativistic Shear Flows

    Science.gov (United States)

    Liang, Edison; Boettcher, Markus; Smith, Ian

    2012-10-01

    We present Particle-in-Cell simulation results of magnetic field generation by relativistic shear flows in collisionless electron-ion (e-ion) and electron-positron (e+e-) plasmas. In the e+e- case, small current filaments are first generated at the shear interface due to streaming instabilities of the interpenetrating particles from boundary perturbations. Such current filaments create transverse magnetic fields which coalesce into larger and larger flux tubes with alternating polarity, eventually forming ordered flux ropes across the entire shear boundary layer. Particles are accelerated across field lines to form power-law tails by semi-coherent electric fields sustained by oblique Langmuir waves. In the e-ion case, a single laminar slab of transverse flux rope is formed at the shear boundary, sustained by thin current sheets on both sides due to different drift velocities of electrons and ions. The magnetic field has a single polarity for the entire boundary layer. Electrons are heated to a fraction of the ion energy, but there is no evidence of power-law tail forming in this case.

  14. Quantum Corrections on Relativistic Mean Field Theory for Nuclear Matter

    Institute of Scientific and Technical Information of China (English)

    ZHANG Qi-Ren; GAO Chun-Yuan

    2011-01-01

    We propose a quantization procedure for the nucleon-scalar meson system, in which an arbitrary mean scalar meson field Φ is introduced.The equivalence of this procedure with the usual one is proven for any given value of Φ.By use of this procedure, the scalar meson field in the Walecka's MFA and in Chin's RHA are quantized around the mean field.Its corrections on these theories are considered by perturbation up to the second order.The arbitrariness of Φ makes us free to fix it at any stage in the calculation.When we fix it in the way of Walecka's MFA, the quantum corrections are big, and the result does not converge.When we fix it in the way of Chin's RHA, the quantum correction is negligibly small, and the convergence is excellent.It shows that RHA covers the leading part of quantum field theory for nuclear systems and is an excellent zeroth order approximation for further quantum corrections, while the Walecka's MFA does not.We suggest to fix the parameter Φ at the end of the whole calculation by minimizing the total energy per-nucleon for the nuclear matter or the total energy for the finite nucleus, to make the quantized relativistic mean field theory (QRMFT) a variational method.

  15. On the quasinormal modes of relativistic stars and interacting fields

    CERN Document Server

    Macedo, Caio F B; Crispino, Luís C B; Pani, Paolo

    2016-01-01

    The quasinormal modes of relativistic compact objects encode important information about the gravitational response associated to astrophysical phenomena. Detecting such oscillations would provide us with a unique understanding of the properties of compact stars, and may give definitive evidence for the existence of black holes. However, computing quasinormal modes in realistic astrophysical environments is challenging, due to the complexity of the spacetime background and of the dynamics of the perturbations. We discuss two complementary methods to compute the quasinormal modes of spherically-symmetric astrophysical systems, namely: the direct integration method and the continued fraction method. We extend these techniques to deal with generic coupled systems of linear equations, with the only assumption that the interaction between different fields is effectively localized within a finite region. In particular, we adapt the continued fraction method to include cases where a series solution can be obtained o...

  16. Relativistic Killingbeck energy states under external magnetic fields

    Energy Technology Data Exchange (ETDEWEB)

    Eshghi, M. [Islamic Azad University, Researchers and Elite Club, Central Tehran Branch, Tehran (Iran, Islamic Republic of); Mehraban, H. [Semnan University, Faculty of Physics, Semnan (Iran, Islamic Republic of); Ikhdair, S.M. [An-Najah National University, Department of Physics, Faculty of Science, Nablus, West Bank, Palestine (Country Unknown); Near East University, Department of Electrical Engineering, Nicosia, Northern Cyprus (Turkey)

    2016-07-15

    We address the behavior of the Dirac equation with the Killingbeck radial potential including the external magnetic and Aharonov-Bohm (AB) flux fields. The spin and pseudo-spin symmetries are considered. The correct bound state spectra and their corresponding wave functions are obtained. We seek such a solution using the biconfluent Heun's differential equation method. Further, we give some of our results at the end of this study. Our final results can be reduced to their non-relativistic forms by simply using some appropriate transformations. The spectra, in the spin and pseudo-spin symmetries, are very similar with a slight difference in energy spacing between different states. (orig.)

  17. Cluster decay in very heavy nuclei in Relativistic Mean Field

    CERN Document Server

    Bhattacharya, Madhubrata

    2008-01-01

    Exotic cluster decay of very heavy nuclei has been studied in the microscopic Super-Asymmetric Fission Model. Relativistic Mean Field model with the force FSU Gold has been employed to obtain the densities of the cluster and the daughter nuclei. The microscopic nuclear interaction DDM3Y1, which has an exponential density dependence, and the Coulomb interaction have been used in the double folding model to obtain the potential between the cluster and the daughter. Half life values have been calculated in the WKB approximation and the spectroscopic factors have been extracted. The latter values are seen to have a simple dependence of the mass of the cluster as has been observed earlier. Predictions have been made for some possible decays.

  18. Massless and Massive Gauge-Invariant Fields in the Theory of Relativistic Wave Equations

    CERN Document Server

    Pletyukhov, V A

    2010-01-01

    In this work consideration is given to massless and massive gauge-invariant spin 0 and spin 1 fields (particles) within the scope of a theory of the generalized relativistic wave equations with an extended set of the Lorentz group representations. The results obtained may be useful as regards the application of a relativistic wave-equation theory in modern field models.

  19. Lagrangian Formulation of Relativistic Particle Average Motion in a Laser Field of Arbitrary Intensity

    CERN Document Server

    Dodin, I Y; Fraiman, G M

    2003-01-01

    The Lagrangian and Hamiltonian functions describing average motion of a relativistic particle under the action of intensive high-frequency electromagnetic radiation are obtained. In weak, low-frequency background fields, such a particle on average drifts with an effective, relativistically invariant mass, which depends on the intensity of the electromagnetic field.

  20. Objective realism and freedom of choice in relativistic quantum field theory

    CERN Document Server

    Bednorz, Adam

    2016-01-01

    An attempt to incorporate freedom of choice into relativistic quantum field theory is proposed. It is shown that it leads to breakdown of relativistic invariant properly defined objective realism. The argument does not rely on Bell theorem but direct analysis of invariance and positivity of objective correlations in quantum field theory.

  1. Turbulent MHD transport coefficients - An attempt at self-consistency

    Science.gov (United States)

    Chen, H.; Montgomery, D.

    1987-01-01

    In this paper, some multiple scale perturbation calculations of turbulent MHD transport coefficients begun in earlier papers are first completed. These generalize 'alpha effect' calculations by treating the velocity field and magnetic field on the same footing. Then the problem of rendering such calculations self-consistent is addressed, generalizing an eddy-viscosity hypothesis similar to that of Heisenberg for the Navier-Stokes case. The method also borrows from Kraichnan's direct interaction approximation. The output is a set of integral equations relating the spectra and the turbulent transport coefficients. Previous 'alpha effect' and 'beta effect' coefficients emerge as limiting cases. A treatment of the inertial range can also be given, consistent with a -5/3 energy spectrum power law. In the Navier-Stokes limit, a value of 1.72 is extracted for the Kolmogorov constant. Further applications to MHD are possible.

  2. Self-Consistent Description of Nitrogen dc Glow Discharge

    Institute of Scientific and Technical Information of China (English)

    傅广生; 王久丽; 于威; 韩理

    2002-01-01

    A self-consistent hybrid Monte Carlo fluid model is presented to describe the nitrogen dc glow discharge. The movement of fast electrons is simulated by the Monte Carlo method while the dynamics of slow electrons and ions is by fluid equations. The spatial features of the charged species and the corresponding electric field throughout the discharge have been calculated, which include the creation rates of ions and slow electrons, densities of the charged species, the electric field and the potential distribution. These closely related results can give a selfconsistent explanation of the discharge characteristics throughout the space of nitrogen dc glow discharge. The calculated ion density is also compared with the corresponding experimental result.

  3. Relativistic mean-field models and nuclear matter constraints

    Energy Technology Data Exchange (ETDEWEB)

    Dutra, M.; Lourenco, O.; Carlson, B. V. [Departamento de Fisica, Instituto Tecnologico de Aeronautica-CTA, 12228-900, Sao Jose dos Campos, SP (Brazil); Delfino, A. [Instituto de Fisica, Universidade Federal Fluminense, 24210-150, Boa Viagem, Niteroi, RJ (Brazil); Menezes, D. P.; Avancini, S. S. [Departamento de Fisica, CFM, Universidade Federal de Santa Catarina, CP. 476, CEP 88.040-900, Florianopolis, SC (Brazil); Stone, J. R. [Oxford Physics, University of Oxford, OX1 3PU Oxford (United Kingdom) and Department of Physics and Astronomy, University of Tennessee, Knoxville, Tennessee 37996 (United States); Providencia, C. [Centro de Fisica Computacional, Department of Physics, University of Coimbra, P-3004-516 Coimbra (Portugal); Typel, S. [GSI Helmholtzzentrum fuer Schwerionenforschung GmbH, Theorie, Planckstrasse 1,D-64291 Darmstadt (Germany)

    2013-05-06

    This work presents a preliminary study of 147 relativistic mean-field (RMF) hadronic models used in the literature, regarding their behavior in the nuclear matter regime. We analyze here different kinds of such models, namely: (i) linear models, (ii) nonlinear {sigma}{sup 3}+{sigma}{sup 4} models, (iii) {sigma}{sup 3}+{sigma}{sup 4}+{omega}{sup 4} models, (iv) models containing mixing terms in the fields {sigma} and {omega}, (v) density dependent models, and (vi) point-coupling ones. In the finite range models, the attractive (repulsive) interaction is described in the Lagrangian density by the {sigma} ({omega}) field. The isospin dependence of the interaction is modeled by the {rho} meson field. We submit these sets of RMF models to eleven macroscopic (experimental and empirical) constraints, used in a recent study in which 240 Skyrme parametrizations were analyzed. Such constraints cover a wide range of properties related to symmetric nuclear matter (SNM), pure neutron matter (PNM), and both SNM and PNM.

  4. Self-consistent stellar dynamical tori

    CERN Document Server

    Ciotti, L; Londrillo, P

    2003-01-01

    We present preliminary results on a new family of distribution functions that are able to generate axisymmetric, truncated (i.e., finite size) stellar dynamical models characterized by toroidal shapes. The relevant distribution functions generalize those that are known to describe polytropic spheres, for which all the dynamical and structural properties of the system can be expressed in explicit form as elementary functions of the system gravitational potential. The model construction is then completed by a numerical study of the associated Poisson equation. We note that our axisymmetric models can also include the presence of an external gravitational field, such as that produced by a massive disk or by a central mass concentration (e.g., a supermassive black hole).

  5. Compton Scattering in Ultra-Strong Magnetic Fields Numerical and Analytical Behavior in the Relativistic Regime

    CERN Document Server

    Gonthier, P L; Baring, M G; Costello, R M; Mercer, C L; Gonthier, Peter L.; Harding, Alice K.; Baring, Matthew G.; Costello, Rachel M.; Mercer, Cassandra L.

    2000-01-01

    This paper explores the effects of strong magnetic fields on the Compton scattering of relativistic electrons. Recent studies of upscattering and energy loss by relativistic electrons that have used the non-relativistic, magnetic Thomson cross section for resonant scattering or the Klein-Nishina cross section for non-resonant scattering do not account for the relativistic quantum effects of strong fields ($ > 4 \\times 10^{12}$ G). We have derived a simplified expression for the exact QED scattering cross section for the broadly-applicable case where relativistic electrons move along the magnetic field. To facilitate applications to astrophysical models, we have also developed compact approximate expressions for both the differential and total polarization-dependent cross sections, with the latter representing well the exact total QED cross section even at the high fields believed to be present in environments near the stellar surfaces of Soft Gamma-Ray Repeaters and Anomalous X-Ray Pulsars. We find that stron...

  6. A self-consistent dynamo model for fully convective stars

    Science.gov (United States)

    Yadav, Rakesh Kumar; Christensen, Ulrich; Morin, Julien; Gastine, Thomas; Reiners, Ansgar; Poppenhaeger, Katja; Wolk, Scott J.

    2016-01-01

    The tachocline region inside the Sun, where the rigidly rotating radiative core meets the differentially rotating convection zone, is thought to be crucial for generating the Sun's magnetic field. Low-mass fully convective stars do not possess a tachocline and were originally expected to generate only weak small-scale magnetic fields. Observations, however, have painted a different picture of magnetism in rapidly-rotating fully convective stars: (1) Zeeman broadening measurements revealed average surface field of several kiloGauss (kG), which is similar to the typical field strength found in sunspots. (2) Zeeman-Doppler-Imaging (ZDI) technique discovered large-scale magnetic fields with a morphology often similar to the Earth's dipole-dominated field. (3) Comparison of Zeeman broadening and ZDI results showed that more than 80% of the magnetic flux resides at small scales. So far, theoretical and computer simulation efforts have not been able to reproduce these features simultaneously. Here we present a self-consistent global model of magnetic field generation in low-mass fully convective stars. A distributed dynamo working in the model spontaneously produces a dipole-dominated surface magnetic field of the observed strength. The interaction of this field with the turbulent convection in outer layers shreds it, producing small-scale fields that carry most of the magnetic flux. The ZDI technique applied to synthetic spectropolarimetric data based on our model recovers most of the large-scale field. Our model simultaneously reproduces the morphology and magnitude of the large-scale field as well as the magnitude of the small-scale field observed on low-mass fully convective stars.

  7. Self-consistent proton crystallization in dense neutron star matter

    Energy Technology Data Exchange (ETDEWEB)

    Kutschera, M. [Institute of Nuclear Physics, Cracow (Poland); Wojcik, W. [Politechnika Krakowska, Cracow (Poland)

    1992-11-01

    We construct a solid-like variational wave functions for protons localized in dense neutron star matter. The localized protons are centered on the lattice sites and the neutron background is described by periodic Bloch wave functions. The self-consistent periodic structure arises due to a collective mean field. For low proton fraction the periodic potential is weak and the neutron Fermi surface is well approximated by a sphere. With the Skyrme forces we find that the proton solid is of lower energy than a uniform matter for densities above n{sub l} {approx} 4 n{sub 0}, where n{sub 0} = 0.17 fm{sup -3} is the nuclear saturation density. We discuss implications of the proton crystallization for properties of dense matter in neutron stars. (author). 7 refs, 8 figs.

  8. Magnetic Moment Fields in Dense Relativistic Plasma Interacting with Laser Radiations

    Directory of Open Access Journals (Sweden)

    B.Ghosh1* , S.N.Paul 1 , S.Bannerjee2 and C.Das3

    2013-04-01

    Full Text Available Theory of the generation of magnetic moment field from resonant interaction of three high frequency electromagnetic waves in un-magnetized dense electron plasma is developed including the relativistic change of electron mass. It is shown that the inclusion of relativistic effect enhances the magnetic moment field. For high intensity laser beams this moment field may be of the order of a few mega gauss. Such a high magnetic field can considerably affect the transport of electrons in fusion plasma

  9. Trembling motion of relativistic electrons in a magnetic field

    CERN Document Server

    Rusin, Tomasz M

    2010-01-01

    One-electron 3+1 and 2+1 Dirac equations are used to calculate the motion of a relativistic electron in a vacuum in the presence of an external magnetic field. First, calculations are carried on an operator level and exact analytical results are obtained for the electron trajectories which contain both intraband frequency components, identified as the cyclotron motion, as well as interband frequency components, identified as the trembling motion (Zitterbewegung, ZB). Next, time-dependent Heisenberg operators are used for the same problem to compute average values of electron position and velocity employing Gaussian wave packets. It is shown that the presence of a magnetic field and the resulting quantization of the energy spectrum has pronounced effects on the electron Zitterbewegung: it introduces intraband frequency components into the motion, influences all the frequencies and makes the motion stationary (not decaying in time) in case of the 2+1 Dirac equation. Finally, simulations of the 2+1 Dirac equatio...

  10. Relativistic central--field Green's functions for the RATIP package

    CERN Document Server

    Koval, P; Koval, Peter; Fritzsche, Stephan

    2004-01-01

    From perturbation theory, Green's functions are known for providing a simple and convenient access to the (complete) spectrum of atoms and ions. Having these functions available, they may help carry out perturbation expansions to any order beyond the first one. For most realistic potentials, however, the Green's functions need to be calculated numerically since an analytic form is known only for free electrons or for their motion in a pure Coulomb field. Therefore, in order to facilitate the use of Green's functions also for atoms and ions other than the hydrogen--like ions, here we provide an extension to the Ratip program which supports the computation of relativistic (one--electron) Green's functions in an -- arbitrarily given -- central--field potential $\\rV(r)$. Different computational modes have been implemented to define these effective potentials and to generate the radial Green's functions for all bound--state energies $E < 0$. In addition, care has been taken to provide a user--friendly component...

  11. Secular free solution up to third order of relativistic cold dissipative plasma equations for electromagnetic field

    Energy Technology Data Exchange (ETDEWEB)

    Chandra, S.K.

    1976-01-01

    The perturbation method of Lindstedt is applied to study the relativistic nonlinear effects for an elliptically polarized transverse monochromatic wave in a cold dissipative plasma in the absence of a static magnetic field. Amplitude-dependent wavelength and frequency shifts including relativistic correlations are derived.

  12. Bethe ansatz matrix elements as non-relativistic limits of form factors of quantum field theory

    NARCIS (Netherlands)

    Kormos, M.; Mussardo, G.; Pozsgay, B.

    2010-01-01

    We show that the matrix elements of integrable models computed by the algebraic Bethe ansatz (BA) can be put in direct correspondence with the form factors of integrable relativistic field theories. This happens when the S-matrix of a Bethe ansatz model can be regarded as a suitable non-relativistic

  13. Self-Consistent Dynamics of Inflationary Phase Transitions

    CERN Document Server

    Boyanovsky, D; De Vega, H J; Holman, R; Kumar, S P

    1997-01-01

    The physics of the inflationary universe requires the study of the out of equilibrium evolution of quantum fields in curved spacetime. We present the evolution for both the geometry and the matter (described by the quantum inflaton field) by means of the non-perturbative large N limit combined with semi-classical gravitational dynamics including the back-reaction of quantum fluctuations self-consistently for a new inflation scenario. We provide a criterion for the validity of the classical approximation and a full analysis of the case in which spinodal quantum fluctuations drive the evolution of the scale factor. Under carefully determined conditions, we show that the full field equations may be well approximated by those of a single composite field which obeys the classical equation of motion in all cases. The de Sitter stage is found to be followed by a matter dominated phase. We compute the spectrum of scalar density perturbations and argue that the spinodal instabilities are responsible for a `red' spectr...

  14. Thermodynamics of relativistic Newton—Wigner particle in external potential field

    Science.gov (United States)

    Larkin, A. S.; Filinov, V. S.

    2015-11-01

    Thermodynamic properties of relativistic spinless particle described by the Klein-Gordon equation have been studied using the Newton-Wigner theory of particle in external potential field. Concept of Wiener path integral was extended on relativistic case. A new path integral Monte-Carlo method was developed for relativistic particle in external potential field. The bounds of applicability of available analytical approaches and related results have been specified by comparison with Monte-Carlo calculations. Developed path integral formalism can be directly extended on systems of many identical Newton-Wigner particles, which interact with external field and each other.

  15. Relativistic nonlinear electrodynamics the QED vacuum and matter in super-strong radiation fields

    CERN Document Server

    Avetissian, Hamlet K

    2016-01-01

    This revised edition of the author’s classic 2006 text offers a comprehensively updated review of the field of relativistic nonlinear electrodynamics. It explores the interaction of strong and super-strong electromagnetic/laser radiation with the electromagnetic quantum vacuum and diverse types of matter – including free charged particles and antiparticles, acceleration beams, plasma and plasmous media.  The appearance of laser sources of relativistic and ultra-relativistic intensities over the last decade has stimulated investigation of a large class of processes under such super-strong radiation fields. Revisions for this second edition reflect these developments and the book includes new chapters on Bremsstrahlung and nonlinear absorption of superintense radiation in plasmas, the nonlinear interaction of relativistic atoms with intense laser radiation, nonlinear interaction of strong laser radiation with Graphene, and relativistic nonlinear phenomena in solid-plasma targets under supershort laser pul...

  16. Green's function relativistic mean field theory for Λ hypernuclei

    Science.gov (United States)

    Ren, S.-H.; Sun, T.-T.; Zhang, W.

    2017-05-01

    The relativistic mean field theory with the Green's function method is extended to study Λ hypernuclei. Taking the hypernucleus Ca61Λ as an example, the single-particle resonant states for Λ hyperons are investigated by analyzing the density of states, and the corresponding energies and widths are given. Different behaviors are observed for the resonant states, i.e., the distributions of the very narrow 1 f5 /2 and 1 f7 /2 states are very similar to bound states while those of the wide 1 g7 /2 and 1 g9 /2 states are like scattering states. Besides, the impurity effect of Λ hyperons on the single-neutron resonant states is investigated. For most of the resonant states, both the energies and widths decrease with adding more Λ hyperons due to the attractive Λ N interaction. Finally, the energy level structure of Λ hyperons in the Ca hypernucleus isotopes with mass number A =53 -73 are studied; obvious shell structure and small spin-orbit splitting are found for the single-Λ spectrum.

  17. On kaonic deuterium. Quantum field theoretic and relativistic covariant approach

    CERN Document Server

    Ivanov, A N; Faber, M; Fuhrmann, H; Ivanova, V A; Marton, J; Troitskaya, N I; Zmeskal, J

    2004-01-01

    We study kaonic deuterium, the bound K^-d state A_{K d}. Within a quantum field theoretic and relativistic covariant approach we derive the energy level displacement of the ground state of kaonic deuterium in terms of the amplitude of K^-d scattering for arbitrary relative momenta. Near threshold our formula reduces to the well-known DGBT formula. The S-wave amplitude of K^-d scattering near threshold is defined by the resonances Lambda(1405), Sigma(1750) and a smooth elastic background, and the inelastic channels K^- d -> NY and K^- d -> NY pion, with Y = Sigma^{+/-}, Sigma^0 and Lambda^0, where the final-state interactions play an important role. The Ericson-Weise formula for the S-wave scattering length of K^-d scattering is derived. The total width of the energy level of the ground state of kaonic deuterium is estimated using the theoretical predictions of the partial widths of the two-body decays A_{Kd} -> NY and experimental data on the rates of the NY-pair production in the reactions K^-d -> NY. We obt...

  18. On kaonic hydrogen. Quantum field theoretic and relativistic covariant approach

    CERN Document Server

    Ivanov, A N; Faber, M; Marton, J; Troitskaya, N I; Zmeskal, J

    2003-01-01

    We study kaonic hydrogen, the bound K^-p state A_(Kp). Within a quantum field theoretic and relativistic covariant approach we derive the energy level displacement of the ground state of kaonic hydrogen in terms of the amplitude of K^-p scattering for arbitrary energies. The amplitude of low-energy K^-p scattering near threshold is defined by the contributions of three resonances Lambda(1405), Lambda(1800) and Sigma^0(1750) and a smooth elastic background. The amplitudes of inelastic channels of low-energy K^-p scattering fit experimental data on near threshold behaviour of the cross sections and the experimental data by the DEAR Collaboration. We use the soft-pion technique (leading order in Chiral Perturbation Theory) for the calculate of the partial width of the radiative decay of pionic hydrogen A_(pi p) -> n + gamma and the Panofsky ratio. The theoretical prediction for the Panofsky ratio agrees well with experimental data. We apply the soft-kaon technique (leading order in Chiral Perturbation Theory) to...

  19. On kaonic hydrogen. Quantum field theoretic and relativistic covariant approach

    Science.gov (United States)

    Ivanov, A. N.; Cargnelli, M.; Faber, M.; Marton, J.; Troitskaya, N. I.; Zmeskal, J.

    2004-07-01

    We study kaonic hydrogen, the bound K - p state A K p . Within a quantum field theoretic and relativistic covariant approach we derive the energy level displacement of the ground state of kaonic hydrogen in terms of the amplitude of K - p scattering for arbitrary relative momenta. The amplitude of low-energy K - p scattering near threshold is defined by the contributions of three resonances Λ(1405), Λ(1800) and Σ^0(1750) and a smooth elastic background. The amplitudes of inelastic channels of low-energy K - p scattering fit experimental data on the near-threshold behaviour of the cross-sections and the experimental data by the DEAR Collaboration. We use the soft-pion technique (leading order in Chiral Perturbation Theory) for the calculation of the partial width of the radiative decay of pionic hydrogen A_{π p} to n + γ and the Panofsky ratio. The theoretical prediction for the Panofsky ratio agrees well with experimental data. We apply the soft-kaon technique (leading order in Chiral Perturbation Theory) to the calculation of the partial widths of radiative decays of kaonic hydrogen A_{Kp} to Λ^0 + γ and A_{K p} to Σ^0 + γ. We show that the contribution of these decays to the width of the energy level of the ground state of kaonic hydrogen is less than 1%.

  20. Relativistic n-body wave equations in scalar quantum field theory

    Energy Technology Data Exchange (ETDEWEB)

    Emami-Razavi, Mohsen [Centre for Research in Earth and Space Science, York University, Toronto, Ontario, M3J 1P3 (Canada)]. E-mail: mohsen@yorku.ca

    2006-09-21

    The variational method in a reformulated Hamiltonian formalism of Quantum Field Theory (QFT) is used to derive relativistic n-body wave equations for scalar particles (bosons) interacting via a massive or massless mediating scalar field (the scalar Yukawa model). Simple Fock-space variational trial states are used to derive relativistic n-body wave equations. The equations are shown to have the Schroedinger non-relativistic limits, with Coulombic interparticle potentials in the case of a massless mediating field and Yukawa interparticle potentials in the case of a massive mediating field. Some examples of approximate ground state solutions of the n-body relativistic equations are obtained for various strengths of coupling, for both massive and massless mediating fields.

  1. Self-consistent approximation to the solution of the Bethe-Salpeter equation

    Energy Technology Data Exchange (ETDEWEB)

    Crawford, G.A. (Department of Physics and Astronomy, University of Massachusetts, Amherst, MA (USA)); Thaler, R.M. (Department of Physics, Case Western Reserve University, Cleveland, OH (USA) Los Alamos National Laboratory, Mail Stop B243, Los Alamos, NM (USA))

    1990-07-01

    A technique for the approximate solution of the Bethe-Salpeter equation is examined. The technique requires the solution of a pair of coupled equations for the relative-momentum and relative-energy dependence of the relativistic {ital T} matrix. The solutions obey a self-consistency requirement as well as the usual elastic-unitarity constraint. It is also shown that the approximate {ital T} matrix is stable under a single iteration in the exact four-dimensional equation at certain kinematic points, including the fully on-shell point. A model problem with an exactly solvable separable interaction is examined and exact, approximate, as well as three-dimensional reduction results are compared. The phase shifts calculated in this self-consistent approximation scheme are found to be in excellent agreement with the exact phase shifts.

  2. Self-consistent approximation to the solution of the Bethe-Salpeter equation

    Science.gov (United States)

    Crawford, G. A.; Thaler, R. M.

    1990-07-01

    A technique for the approximate solution of the Bethe-Salpeter equation is examined. The technique requires the solution of a pair of coupled equations for the relative-momentum and relative-energy dependence of the relativistic T matrix. The solutions obey a self-consistency requirement as well as the usual elastic-unitarity constraint. It is also shown that the approximate T matrix is stable under a single iteration in the exact four-dimensional equation at certain kinematic points, including the fully on-shell point. A model problem with an exactly solvable separable interaction is examined and exact, approximate, as well as three-dimensional reduction results are compared. The phase shifts calculated in this self-consistent approximation scheme are found to be in excellent agreement with the exact phase shifts.

  3. Short Polymer Modeling using Self-Consistent Integral Equation Method

    Science.gov (United States)

    Kim, Yeongyoon; Park, So Jung; Kim, Jaeup

    2014-03-01

    Self-consistent field theory (SCFT) is an excellent mean field theoretical tool for predicting the morphologies of polymer based materials. In the standard SCFT, the polymer is modeled as a Gaussian chain which is suitable for a polymer of high molecular weight, but not necessarily for a polymer of low molecular weight. In order to overcome this limitation, Matsen and coworkers have recently developed SCFT of discrete polymer chains in which one polymer is modeled as finite number of beads joined by freely jointed bonds of fixed length. In their model, the diffusion equation of the canonical SCFT is replaced by an iterative integral equation, and the full spectral method is used for the production of the phase diagram of short block copolymers. In this study, for the finite length chain problem, we apply pseudospectral method which is the most efficient numerical scheme to solve the iterative integral equation. We use this new numerical method to investigate two different types of polymer bonds: spring-beads model and freely-jointed chain model. By comparing these results with those of the Gaussian chain model, the influences on the morphologies of diblock copolymer melts due to the chain length and the type of bonds are examined. This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korea government (MEST) (no. 2012R1A1A2043633).

  4. Fields and fluids on curved non-relativistic spacetimes

    CERN Document Server

    Geracie, Michael; Roberts, Matthew M

    2015-01-01

    We consider non-relativistic curved geometries and argue that the background structure should be generalized from that considered in previous works. In this approach the derivative operator is defined by a Galilean spin connection valued in the Lie algebra of the Galilean group. This includes the usual spin connection plus an additional "boost connection" which parameterizes the freedom in the derivative operator not fixed by torsion or metric compatibility. As an example of this approach we develop the theory of non-relativistic dissipative fluids and find significant differences in both equations of motion and allowed transport coefficients from those found previously. Our approach also immediately generalizes to systems with independent mass and charge currents as would arise in multicomponent fluids. Along the way we also discuss how to write general locally Galilean invariant non-relativistic actions for multiple particle species at any order in derivatives. A detailed review of the geometry and its rela...

  5. Self-consistent Spectral Functions in the $O(N)$ Model from the FRG

    CERN Document Server

    Strodthoff, Nils

    2016-01-01

    We present the first self-consistent direct calculation of a spectral function in the framework of the Functional Renormalization Group. The study is carried out in the relativistic $O(N)$ model, where the full momentum dependence of the propagators in the complex plane as well as momentum-dependent vertices are considered. The analysis is supplemented by a comparative study of the Euclidean momentum dependence and of the complex momentum dependence on the level of spectral functions. This work lays the groundwork for the computation of full spectral functions in more complex systems.

  6. Configuration of Self-consistent Flows in a Hole Structure

    Science.gov (United States)

    Hasegawa, Hiroki; Ishiguro, Seiji

    2016-10-01

    Self-consistent particle flows in a hole structure have been studied with a three dimensional electrostatic plasma particle simulation code. In our previous study, we investigated kinetic effects on plasma blob dynamics with the particle simulation code. In this study, we have improved the code in order to investigate the hole propagation dynamics. Here, the hole is the intermittent filamentary structure along the magnetic field line in peripheral plasmas of fusion magnetic confinement devices and the plasma density in the hole is lower than that of background plasma. In the simulation, a hole structure is initially set as a cylindrical form elongated between both end plates and propagates in the grad-B direction. The simulation confirms that a spiral current system is formed in a hole structure. Further, the investigation into the effect of impurities on the flow configuration will be reported. Supported by NIFS Collaboration Research programs (NIFS15KNSS058, NIFS14KNXN279, NIFS15KNTS039, NIFS15KNTS040, and NIFS16KNTT038).

  7. The self consistent expansion applied to the factorial function

    Science.gov (United States)

    Cohen, Alon; Bialy, Shmuel; Schwartz, Moshe

    2016-12-01

    Most of the interesting systems in statistical physics can be described as nonlinear stochastic field theories. A common feature in the theoretical study of such systems is that ordinary perturbation theory seldom works. On the other hand, there exists a useful tool for the study of systems of that generic nature. That tool, the Self Consistent Expansion (SCE) is technically similar to the ordinary perturbation expansion, in the sense that it is an expansion around a solvable problem. The key point which distinguishes the SCE from an ordinary perturbation expansion, is that the small parameter of the expansion is adjustable and determined inherently by optimization of the expansion. Therefore, it allows the adaptive SCE to remain accurate relative to the inflexible ordinary expansion. The goal of the present paper is to present the SCE by applying it to a well-known zero dimensional problem. We choose the evaluation of the factorial function, x!, as the test case for the SCE, because the Stirling approximation for that function is one of the best known asymptotic expansions, with a very wide use in statistical physics. We show that the SCE approximation holds for small and even negative arguments of the factorial function, where the Stirling expansion fails miserably. It does so without paying any penalty at high values of the argument, where the Stirling formula is excellent. We present numerical as well as analytic SCE approximations of the factorial function.

  8. Relativistic astrophysics

    CERN Document Server

    Demianski, Marek

    2013-01-01

    Relativistic Astrophysics brings together important astronomical discoveries and the significant achievements, as well as the difficulties in the field of relativistic astrophysics. This book is divided into 10 chapters that tackle some aspects of the field, including the gravitational field, stellar equilibrium, black holes, and cosmology. The opening chapters introduce the theories to delineate gravitational field and the elements of relativistic thermodynamics and hydrodynamics. The succeeding chapters deal with the gravitational fields in matter; stellar equilibrium and general relativity

  9. COMPRESSIBILITY OF NUCLEI IN RELATIVISTIC MEAN FIELD-THEORY

    NARCIS (Netherlands)

    BOERSMA, HF; MALFLIET, R; SCHOLTEN, O

    1991-01-01

    Using the relativistic Hartree approximation in the sigma-omega model we study the isoscalar giant monopole resonance. It is shown that the ISGMR of lighter nuclei has non-negligible anharmonic terms. The compressibility of nuclear matter is determined using a leptodermous expansion.

  10. Bags in relativistic quantum field theory with spontaneously broken symmetry

    Energy Technology Data Exchange (ETDEWEB)

    Wadati, M.; Matsumoto, H.; Umezawa, H.

    1978-08-15

    Presented is a microscopic derivation of bags from a relativistic quantum theory with spontaneously broken symmetry. The static energy of a bag whose singularity is the surface of a sphere coincides with the volume tension in the MIT bag theory. A similarity between the bags and the point defects in crystals is pointed out.

  11. Relativistic thermodynamic properties of a weakly interacting Fermi gas in a weak magnetic field

    Institute of Scientific and Technical Information of China (English)

    Men Fu-Dian; Liu Hui; Fan Zhao-Lan; Zhu Hou-Yu

    2009-01-01

    This paper derives the analytical expression of free energy for a weakly interacting Fermi gas in a weak magnetic field, by using the methods of quantum statistics as well as considering the relativistic effect. Based on the derived expression, the thermodynamic properties of the system at both high and low temperatures are given and the relativistic effect on the properties of the system is discussed. It shows that, in comparison with a nonrelativistic situation,the relativistic effect changes the influence of temperature on the thermodynamic properties of the system at high temperatures, and changes the influence of particle-number density on them at extremely low temperature. But the relativistic effect does not change the influence of the magnetic field and inter-particle interactions on the thermodynamic properties of the system at both high and extremely low temperatures.

  12. A Symplectic Multi-Particle Tracking Model for Self-Consistent Space-Charge Simulation

    CERN Document Server

    Qiang, Ji

    2016-01-01

    Symplectic tracking is important in accelerator beam dynamics simulation. So far, to the best of our knowledge, there is no self-consistent symplectic space-charge tracking model available in the accelerator community. In this paper, we present a two-dimensional and a three-dimensional symplectic multi-particle spectral model for space-charge tracking simulation. This model includes both the effect from external fields and the effect of self-consistent space-charge fields using a split-operator method. Such a model preserves the phase space structure and shows much less numerical emittance growth than the particle-in-cell model in the illustrative examples.

  13. Integrable motion of curves in self-consistent potentials: Relation to spin systems and soliton equations

    Energy Technology Data Exchange (ETDEWEB)

    Myrzakulov, R.; Mamyrbekova, G.K.; Nugmanova, G.N.; Yesmakhanova, K.R. [Eurasian International Center for Theoretical Physics and Department of General and Theoretical Physics, Eurasian National University, Astana 010008 (Kazakhstan); Lakshmanan, M., E-mail: lakshman@cnld.bdu.ac.in [Centre for Nonlinear Dynamics, School of Physics, Bharathidasan University, Tiruchirapalli 620 024 (India)

    2014-06-13

    Motion of curves and surfaces in R{sup 3} lead to nonlinear evolution equations which are often integrable. They are also intimately connected to the dynamics of spin chains in the continuum limit and integrable soliton systems through geometric and gauge symmetric connections/equivalence. Here we point out the fact that a more general situation in which the curves evolve in the presence of additional self-consistent vector potentials can lead to interesting generalized spin systems with self-consistent potentials or soliton equations with self-consistent potentials. We obtain the general form of the evolution equations of underlying curves and report specific examples of generalized spin chains and soliton equations. These include principal chiral model and various Myrzakulov spin equations in (1+1) dimensions and their geometrically equivalent generalized nonlinear Schrödinger (NLS) family of equations, including Hirota–Maxwell–Bloch equations, all in the presence of self-consistent potential fields. The associated gauge equivalent Lax pairs are also presented to confirm their integrability. - Highlights: • Geometry of continuum spin chain with self-consistent potentials explored. • Mapping on moving space curves in R{sup 3} in the presence of potential fields carried out. • Equivalent generalized nonlinear Schrödinger (NLS) family of equations identified. • Integrability of identified nonlinear systems proved by deducing appropriate Lax pairs.

  14. Auxiliary fields in the geometrical relativistic particle dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Amador, A; Bagatella, N; Rojas, E [Departamento de Fisica, Facultad de Fisica e Inteligencia Artificial, Universidad Veracruzana, 91000 Xalapa, Veracruz (Mexico); Cordero, R [Departamento de Fisica, Escuela Superior de Fisica y Matematicas del I.P.N, Edificio 9, 07738 Mexico D.F (Mexico)], E-mail: aramador@gmail.com, E-mail: nbagatella@uv.mx, E-mail: cordero@esfm.ipn.mx, E-mail: efrojas@uv.mx

    2008-03-21

    We describe how to construct the dynamics of relativistic particles, following either timelike or null curves, by means of an auxiliary variables method instead of the standard theory of deformations for curves. There are interesting physical particle models governed by actions that involve higher order derivatives of the embedding functions of the worldline. We point out that the mechanical content of such models can be extracted wisely from a lower order action, which can be performed by implementing in the action a finite number of constraints that involve the geometrical relationship structures inherent to a curve and by using a covariant formalism. We emphasize our approach for null curves. For such systems, the natural time parameter is a pseudo-arclength whose properties resemble those of the standard proper time. We illustrate the formalism by applying it to some models for relativistic particles.

  15. Self-consistent modelling of resonant tunnelling structures

    DEFF Research Database (Denmark)

    Fiig, T.; Jauho, A.P.

    1992-01-01

    We report a comprehensive study of the effects of self-consistency on the I-V-characteristics of resonant tunnelling structures. The calculational method is based on a simultaneous solution of the effective-mass Schrödinger equation and the Poisson equation, and the current is evaluated with the ......We report a comprehensive study of the effects of self-consistency on the I-V-characteristics of resonant tunnelling structures. The calculational method is based on a simultaneous solution of the effective-mass Schrödinger equation and the Poisson equation, and the current is evaluated...... applied voltages and carrier densities at the emitter-barrier interface. We include the two-dimensional accumulation layer charge and the quantum well charge in our self-consistent scheme. We discuss the evaluation of the current contribution originating from the two-dimensional accumulation layer charges...

  16. Self-consistent kinetic simulations of lower hybrid drift instability resulting in electron current driven by fusion products in tokamak plasmas

    CERN Document Server

    Cook, J W S; Dendy, R O

    2010-01-01

    We present particle-in-cell (PIC) simulations of minority energetic protons in deuterium plasmas, which demonstrate a collective instability responsible for emission near the lower hybrid frequency and its harmonics. The simulations capture the lower hybrid drift instability in a regime relevant to tokamak fusion plasmas, and show further that the excited electromagnetic fields collectively and collisionlessly couple free energy from the protons to directed electron motion. This results in an asymmetric tail antiparallel to the magnetic field. We focus on obliquely propagating modes under conditions approximating the outer mid-plane edge in a large tokamak, through which there pass confined centrally born fusion products on banana orbits that have large radial excursions. A fully self-consistent electromagnetic relativistic PIC code representing all vector field quantities and particle velocities in three dimensions as functions of a single spatial dimension is used to model this situation, by evolving the in...

  17. Self-Consistent Ring Current/Electromagnetic Ion Cyclotron Waves Modeling

    Science.gov (United States)

    Khazanov, G. V.; Gamayunov, K. V.; Gallagher, D. L.

    2006-01-01

    The self-consistent treatment of the RC ion dynamics and EMIC waves, which are thought to exert important influences on the ion dynamical evolution, is an important missing element in our understanding of the storm-and recovery-time ring current evolution. For example, the EMlC waves cause the RC decay on a time scale of about one hour or less during the main phase of storms. The oblique EMIC waves damp due to Landau resonance with the thermal plasmaspheric electrons, and subsequent transport of the dissipating wave energy into the ionosphere below causes an ionosphere temperature enhancement. Under certain conditions, relativistic electrons, with energies 21 MeV, can be removed from the outer radiation belt by EMIC wave scattering during a magnetic storm. That is why the modeling of EMIC waves is critical and timely issue in magnetospheric physics. This study will generalize the self-consistent theoretical description of RC ions and EMIC waves that has been developed by Khazanov et al. [2002, 2003] and include the heavy ions and propagation effects of EMIC waves in the global dynamic of self-consistent RC - EMIC waves coupling. The results of our newly developed model that will be presented at the meeting, focusing mainly on the dynamic of EMIC waves and comparison of these results with the previous global RC modeling studies devoted to EMIC waves formation. We also discuss RC ion precipitations and wave induced thermal electron fluxes into the ionosphere.

  18. Self-consistent theory for systems with mesoscopic fluctuations

    Science.gov (United States)

    Ciach, A.; Góźdź, W. T.

    2016-10-01

    We have developed a theory for inhomogeneous systems that allows for the incorporation of the effects of mesoscopic fluctuations. A hierarchy of equations relating the correlation and direct correlation functions for the local excess φ ≤ft(\\mathbf{r}\\right) of the volume fraction of particles ζ has been obtained, and an approximation leading to a closed set of equations for the two-point functions has been introduced for the disordered inhomogeneous phase. We have numerically solved the self-consistent equations for one-dimensional (1D) and three-dimensional (3D) models with short-range attraction and long-range repulsion. Predictions for all of the qualitative properties of the 1D model agree with the exact results, but only semi-quantitative agreement is obtained in the simplest version of the theory. The effects of fluctuations in the two 3D models considered are significantly different, despite the very similar properties of these models in the mean-field approximation. In both cases we obtain the sequence of large-small-large compressibility for increasing ζ. The very small compressibility is accompanied by the oscillatory decay of correlations with correlation lengths that are orders of magnitude larger than the size of particles. In one of the two models considered, the small compressibility becomes very small and the large compressibility becomes very large with decreasing temperature, and eventually van der Waals loops appear. Further studies are necessary in order to determine the nature of the strongly inhomogeneous phase present for intermediate volume fractions in 3D.

  19. Self-Consistence of Semi-Classical Gravity

    CERN Document Server

    Suen, W M

    1992-01-01

    Simon argued that the semi-classical theory of gravity, unless with some of its solutions excluded, is unacceptable for reasons of both self-consistency and experiment, and that it has to be replaced by a constrained semi-classical theory. We examined whether the evidence is conclusive.

  20. SOCIAL COMPARISON, SELF-CONSISTENCY AND THE PRESENTATION OF SELF.

    Science.gov (United States)

    MORSE, STANLEY J.; GERGEN, KENNETH J.

    TO DISCOVER HOW A PERSON'S (P) SELF-CONCEPT IS AFFECTED BY THE CHARACTERISTICS OF ANOTHER (O) WHO SUDDENLY APPEARS IN THE SAME SOCIAL ENVIRONMENT, SEVERAL QUESTIONNAIRES, INCLUDING THE GERGEN-MORSE (1967) SELF-CONSISTENCY SCALE AND HALF THE COOPERSMITH SELF-ESTEEM INVENTORY, WERE ADMINISTERED TO 78 UNDERGRADUATE MEN WHO HAD ANSWERED AN AD FOR WORK…

  1. Fully self-consistent GW calculations for molecules

    DEFF Research Database (Denmark)

    Rostgaard, Carsten; Jacobsen, Karsten Wedel; Thygesen, Kristian Sommer

    2010-01-01

    We calculate single-particle excitation energies for a series of 34 molecules using fully self-consistent GW, one-shot G0W0, Hartree-Fock (HF), and hybrid density-functional theory (DFT). All calculations are performed within the projector-augmented wave method using a basis set of Wannier...

  2. Efficient self-consistent quantum transport simulator for quantum devices

    Energy Technology Data Exchange (ETDEWEB)

    Gao, X., E-mail: xngao@sandia.gov; Mamaluy, D.; Nielsen, E.; Young, R. W.; Lilly, M. P.; Bishop, N. C.; Carroll, M. S.; Muller, R. P. [Sandia National Laboratories, 1515 Eubank SE, Albuquerque, New Mexico 87123 (United States); Shirkhorshidian, A. [Sandia National Laboratories, 1515 Eubank SE, Albuquerque, New Mexico 87123 (United States); University of New Mexico, Albuquerque, New Mexico 87131 (United States)

    2014-04-07

    We present a self-consistent one-dimensional (1D) quantum transport simulator based on the Contact Block Reduction (CBR) method, aiming for very fast and robust transport simulation of 1D quantum devices. Applying the general CBR approach to 1D open systems results in a set of very simple equations that are derived and given in detail for the first time. The charge self-consistency of the coupled CBR-Poisson equations is achieved by using the predictor-corrector iteration scheme with the optional Anderson acceleration. In addition, we introduce a new way to convert an equilibrium electrostatic barrier potential calculated from an external simulator to an effective doping profile, which is then used by the CBR-Poisson code for transport simulation of the barrier under non-zero biases. The code has been applied to simulate the quantum transport in a double barrier structure and across a tunnel barrier in a silicon double quantum dot. Extremely fast self-consistent 1D simulations of the differential conductance across a tunnel barrier in the quantum dot show better qualitative agreement with experiment than non-self-consistent simulations.

  3. The Self-Consistency Model of Subjective Confidence

    Science.gov (United States)

    Koriat, Asher

    2012-01-01

    How do people monitor the correctness of their answers? A self-consistency model is proposed for the process underlying confidence judgments and their accuracy. In answering a 2-alternative question, participants are assumed to retrieve a sample of representations of the question and base their confidence on the consistency with which the chosen…

  4. Two-particle irreducible effective actions versus resummation: analytic properties and self-consistency

    CERN Document Server

    Brown, Michael

    2015-01-01

    Approximations based on two-particle irreducible (2PI) effective actions (also known as $\\Phi$-derivable, Cornwall-Jackiw-Tomboulis or Luttinger-Ward functionals depending on context) have been widely used in condensed matter and non-equilibrium quantum/statistical field theory because this formalism gives a robust, self-consistent, non-perturbative and systematically improvable approach which avoids problems with secular time evolution. The strengths of 2PI approximations are often described in terms of a selective resummation of Feynman diagrams to infinite order. However, the Feynman diagram series is asymptotic and summation is at best a dangerous procedure. Here we show that, at least in the context of a toy model where exact results are available, the true strength of 2PI approximations derives from their self-consistency rather than any resummation. This self-consistency allows truncated 2PI approximations to capture the branch points of physical amplitudes where adjustments of coupling constants can t...

  5. Convergence of fermionic field entanglement at infinite acceleration in relativistic quantum information

    CERN Document Server

    Montero, M

    2011-01-01

    We provide a simple argument showing that, in the limit of infinite acceleration, the entanglement in a fermionic field bipartite system must be independent of the choice of Unruh modes. This implies that most tensor product structures used previously to compute field entanglement in relativistic quantum information cannot give rise to physical results.

  6. How Particles can Emerge in a Relativistic Version of Bohmian Quantum Field Theory: Part 2 - Fermions

    CERN Document Server

    Harder, T Mark

    2016-01-01

    It is shown how Fermionic material particles can emerge from a covariant formulation of the de Broglie-Bohm theory. Material particles are continuous fields, formed as the eigenvalue of the Schrodinger field operator, evaluated along a Bohmian trajectory. The motivation for this work is due to a theorem proved by Malament that states there cannot be a relativistic quantum mechanics of localizable particles.

  7. Radiation from relativistic particles in nongeodesic motion in a strong gravitational field

    Energy Technology Data Exchange (ETDEWEB)

    Aliev, A.N. (AN Gruzinskoj SSR, Abastumani. Abastumanskaya Astrofizicheskaya Observatoriya); Galtsov, D.V. (Moskovskij Gosudarstvennyj Univ. (USSR). Kafedra Teoreticheskoj Fiziki)

    1981-10-01

    The scalar and electromagnetic radiation emitted by relativistic particles moving along the stable nongeodesic trajectories in the Kerr gravitational field are described. Two particular models of the nongeodesic motion are developed involving a slightly charged rotating black hole and a rotating black hole immersed in an external magnetic field.

  8. Visualizing Special Relativity: The Field of An Electric Dipole Moving at Relativistic Speed

    Science.gov (United States)

    Smith, Glenn S.

    2011-01-01

    The electromagnetic field is determined for a time-varying electric dipole moving with a constant velocity that is parallel to its moment. Graphics are used to visualize this field in the rest frame of the dipole and in the laboratory frame when the dipole is moving at relativistic speed. Various phenomena from special relativity are clearly…

  9. Relativistic Oscillators in a Noncommutative Space and in a Magnetic Field

    Institute of Scientific and Technical Information of China (English)

    Behrouz Mirza; Rasoul Narimani; Somayeh Zare

    2011-01-01

    In this work, we study the relativistic oscillators in a noncommutative space and in a magnetic field.It is shown that the effect of the magnetic field may compete with that of the noncommutative space and that is able to vanish the effect of the noncommutative space.

  10. Visualizing Special Relativity: The Field of An Electric Dipole Moving at Relativistic Speed

    Science.gov (United States)

    Smith, Glenn S.

    2011-01-01

    The electromagnetic field is determined for a time-varying electric dipole moving with a constant velocity that is parallel to its moment. Graphics are used to visualize this field in the rest frame of the dipole and in the laboratory frame when the dipole is moving at relativistic speed. Various phenomena from special relativity are clearly…

  11. Dynamical Relativistic Systems and the Generalized Gauge Fields of Manifestly Covariant Theories

    CERN Document Server

    Horwitz, L P

    1998-01-01

    The problem of the classical non-relativistic electromagnetically kicked oscillator can be cast into the form of an iterative map on phase space. The original work of Zaslovskii et al showed that the resulting evolution contains a stochastic flow in phase space to unbounded energy. Subsequent studies have formulated the problem in terms of a relativistically charged particle in interaction with the electromagnetic field. We review the standard derivation of the covariant Lorentz force, and review the structure of the relativistic equations used to study this problem. We show that the Lorentz force equation can be derived as well from the manifestly covariant mechanics of Stueckelberg in the presence of a standard Maxwell field. We show how this agreement is achieved, and criticize some of the fundamental assumptions underlying these derivations. We argue that a more complete theory, involving ``off-shell'' electromagnetic fields should be utilized. We then discuss the formulation of the off-shell electromagne...

  12. The exact solution of the Riemann problem in relativistic MHD with tangential magnetic fields

    CERN Document Server

    Romero, R; Pons, J A; Ibáñez, J M; Miralles, J A; Romero, Roberto; Marti, Jose M.; Pons, Jose A.; Ibanez, Jose M.; Miralles, Juan A.

    2005-01-01

    We have extended the procedure to find the exact solution of the Riemann problem in relativistic hydrodynamics to a particular case of relativistic magnetohydrodynamics in which the magnetic field of the initial states is tangential to the discontinuity and orthogonal to the flow velocity. The wave pattern produced after the break up of the initial discontinuity is analogous to the non--magnetic case and we show that the problem can be understood as a purely relativistic hydrodynamical problem with a modified equation of state. The new degree of freedom introduced by the non-zero component of the magnetic field results in interesting effects consisting in the change of the wave patterns for given initial thermodynamical states, in a similar way to the effects arising from the introduction of tangential velocities. Secondly, when the magnetic field dominates the thermodynamical pressure and energy, the wave speeds approach the speed of light leading to fast shocks and fast and arbitrarily thin rarefaction wave...

  13. Predicting intragranular misorientation distributions in polycrystalline metals using the viscoplastic self-consistent formulation

    DEFF Research Database (Denmark)

    Zecevic, Miroslav; Pantleon, Wolfgang; A. Lebensohn, Ricardo

    2017-01-01

    In a recent paper, we reported the methodology to calculate intragranular fluctuations in the instantaneous lattice rotation rates in polycrystalline materials within the mean-field viscoplastic self-consistent (VPSC) model. This paper is concerned with the time integration and subsequent use of ...

  14. New parameterization of the effective field theory motivated relativistic mean field model

    Science.gov (United States)

    Kumar, Bharat; Singh, S. K.; Agrawal, B. K.; Patra, S. K.

    2017-10-01

    A new parameter set is generated for finite and infinite nuclear system within the effective field theory motivated relativistic mean field (ERMF) formalism. The isovector part of the ERMF model employed in the present study includes the coupling of nucleons to the δ and ρ mesons and the cross-coupling of ρ mesons to the σ and ω mesons. The results for the finite and infinite nuclear systems obtained using our parameter set are in harmony with the available experimental data. We find the maximum mass of the neutron star to be 2.03M⊙ and yet a relatively smaller radius at the canonical mass, 12.69 km, as required by the available data.

  15. The Influence of Helical Magnetic Fields in the Dynamics and Emission of Relativistic Jets

    CERN Document Server

    Roca-Sogorb, M; Gómez, J L; Martí, J M; Antón, L; Aloy, M A; Agudo, I

    2008-01-01

    We present numerical relativistic magnetohydrodynamic and emission simulations aimed to study the role played by the magnetic field in the dynamics and emission of relativistic jets in Active Galactic Nuclei. We focus our analysis on the study of the emission from recollimation shocks since they may provide an interpretation for the stationary components seen at parsec-scales in multiple sources. We show that the relative brightness of the knots associated with the recollimation shocks decreases with increasing jet magnetization, suggesting that jets presenting stationary components may have a relatively weak magnetization, with magnetic fields of the order of equipartition or below.

  16. Toward fully self-consistent simulation of the interaction of E-Clouds and beams with WARP-POSINST

    Energy Technology Data Exchange (ETDEWEB)

    LLNL; Furman, M.A.; Furman, M.A.; Celata, C.M.; Sonnad, K.; Venturini, M.; Cohen, R.H.; Friedman, A.; Grote, D.P.; Vay, J.-L.

    2012-04-09

    To predict the evolution of electron clouds and their effect on the beam, the high energy physics community has relied so far on the complementary use of 'buildup' and 'single/multi-bunch instability' reduced descriptions. The former describes the evolution of electron clouds at a given location in the ring, or 'station', under the influence of prescribed beams and external fields [1], while the latter (sometimes also referred as the 'quasi-static' approximation [2]) follows the interaction between the beams and the electron clouds around the accelerator with prescribed initial distributions of electrons, assumed to be concentrated at a number of discrete 'stations' around the ring. Examples of single bunch instability codes include HEADTAIL [3], QuickPIC [4, 5], and PEHTS [6]. By contrast, a fully self-consistent approach, in which both the electron cloud and beam distributions evolve simultaneously under their mutual influence without any restriction on their relative motion, is required for modeling the interaction of high-intensity beams with electron clouds for heavy-ion beam-driven fusion and warm-dense matter science. This community has relied on the use of Particle-In-Cell (PIC) methods through the development and use of the WARP-POSINST code suite [1, 7, 8]. The development of novel numerical techniques (including adaptive mesh refinement, and a new 'drift-Lorentz' particle mover for tracking charged particles in magnetic fields using large time steps) has enabled the first application of WARP-POSINST to the fully self-consistent modeling of beams and electron clouds in high energy accelerators [9], albeit for only a few betatron oscillations. It was recently observed [10] that there exists a preferred frame of reference which minimizes the number of computer operations needed to simulate the interaction of relativistic objects. This opens the possibility of reducing the cost of fully self-consistent

  17. Three-dimensional evolution of a relativistic current sheet: triggering of magnetic reconnection by the guide field.

    Science.gov (United States)

    Zenitani, S; Hoshino, M

    2005-08-26

    The linear and nonlinear evolution of a relativistic current sheet of pair (e(+/-)) plasmas is investigated by three-dimensional particle-in-cell simulations. In a Harris configuration, it is obtained that the magnetic energy is fast dissipated by the relativistic drift kink instability (RDKI). However, when a current-aligned magnetic field (the so-called "guide field") is introduced, the RDKI is stabilized by the magnetic tension force and it separates into two obliquely propagating modes, which we call the relativistic drift-kink-tearing instability. These two waves deform the current sheet so that they trigger relativistic magnetic reconnection at a crossover thinning point. Since relativistic reconnection produces a lot of nonthermal particles, the guide field is of critical importance to study the energetics of a relativistic current sheet.

  18. GW method with the self-consistent Sternheimer equation

    OpenAIRE

    2010-01-01

    We propose a novel approach to quasiparticle GW calculations which does not require the computation of unoccupied electronic states. In our approach the screened Coulomb interaction is evaluated by solving self-consistent linear-response Sternheimer equations, and the noninteracting Green's function is evaluated by solving inhomogeneous linear systems. The frequency-dependence of the screened Coulomb interaction is explicitly taken into account. In order to avoid the singularities of the scre...

  19. Self-consistent generalized Langevin equation for colloidal mixtures.

    Science.gov (United States)

    Chávez-Rojo, Marco Antonio; Medina-Noyola, Magdaleno

    2005-09-01

    A self-consistent theory of collective and tracer diffusion in colloidal mixtures is presented. This theory is based on exact results for the partial intermediate scattering functions derived within the framework of the generalized Langevin equation formalism, plus a number of conceptually simple and sensible approximations. The first of these consists of a Vineyard-like approximation between collective and tracer diffusion, which writes the collective dynamics in terms of the memory function related to tracer diffusion. The second consists of interpolating this only unknown memory function between its two exact limits at small and large wave vectors; for this, a phenomenologically determined, but not arbitrary, interpolating function is introduced: a Lorentzian with its inflection point located at the first minimum of the partial static structure factor. The small wave-vector exact limit involves a time-dependent friction function, for which we take a general approximate result, previously derived within the generalized Langevin equation formalism. This general result expresses the time-dependent friction function in terms of the partial intermediate scattering functions, thus closing the system of equations into a fully self-consistent scheme. This extends to mixtures a recently proposed self-consistent theory developed for monodisperse suspensions [Yeomans-Reyna and Medina-Noyola, Phys. Rev. E 64, 066114 (2001)]. As an illustration of its quantitative accuracy, its application to a simple model of a binary dispersion in the absence of hydrodynamic interactions is reported.

  20. Geometric field theory and weak Euler-Lagrange equation for classical relativistic particle-field systems

    CERN Document Server

    Fan, Peifeng; Liu, Jian; Xiang, Nong; Yu, Zhi

    2016-01-01

    A manifestly covariant, or geometric, field theory for relativistic classical particle-field system is developed. The connection between space-time symmetry and energy-momentum conservation laws for the system is established geometrically without splitting the space and time coordinates, i.e., space-time is treated as one identity without choosing a coordinate system. To achieve this goal, we need to overcome two difficulties. The first difficulty arises from the fact that particles and field reside on different manifold. As a result, the geometric Lagrangian density of the system is a function of the 4-potential of electromagnetic fields and also a functional of particles' world-lines. The other difficulty associated with the geometric setting is due to the mass-shell condition. The standard Euler-Lagrange (EL) equation for a particle is generalized into the geometric EL equation when the mass-shell condition is imposed. For the particle-field system, the geometric EL equation is further generalized into a w...

  1. Relativistic gravity fields and electromagnetic fields generated by flows of matter

    CERN Document Server

    Bogdan, Victor M

    2009-01-01

    One of the highlight of this note is that the author presents the relativistic gravity field that Einstein was looking for. The field is a byproduct of the matter in motion. This field can include both the discrete and continuous components. In free space the waves produced in this field propagate with velocity of light. Another highlight is the proof of amended Feynman's formulas for electromagnetic potentials. This makes the formulas mathematically complete and precise. The main result can be stated as follows. In a fixed Lorentzian frame given is a trajectory $r_2(t,r_0)$ of flow of matter. The parameter $r_0$ changes in a compact set $F$ representing the position of the matter at some initial time $t_0.$ The flow must satisfy certain conditions of regularity. Given any signed measure $q(Q)$ of finite variation defined on Borel subsets of $F,$ representing total charge contained in the set $Q\\subset F,$ such a flow determines the scalar $\\phi$ and the vector $A$ potentials for a pair $(E,B)$ of fields sati...

  2. Self-consistent 3D simulations of longitudinal halo in rf -linacs

    Energy Technology Data Exchange (ETDEWEB)

    Barnard, J J; Lund, S M; Ryne, R D

    1998-08-19

    In order to prevent activation of the beam pipe walls and components of a high power ion accelera- tor: beam loss must be minimized. Here we present self-consistent, 3D particle-in-cell simulations of longi- tudinally mismatched beams including the effects of rf non-linearities using parameters based on the Acceler- ator Production of Tritium linac design. In particular, we explore the evolution of the longitudinal halo distri- bution, i.e., the distribution of particles in longitudinal phase space with oscillation amplitudes significantly larger than amplitudes of particles in the main body or ''core'' of the beam. When a particle reaches a suf- ficiently large amplitude longitudinally it can he lost from the rf bucket and consequently loses synchro- nism with thr rf wave. Such particles will lose energy and so be poorly matched to the transverse focusing field and consequently can be lost transversely. We compare the present simulations in which all particles contribute self-consistently to the self-field to predic- tions of a core/test particle model in which the core distribution has uniformly distributed charge and does not evolve self-consistently. Effects of self-consistent, non-linear space-charge forces, non-linear rf focusing on envelope mismatch induced beam halo are explored through comparisons of both models.

  3. Multiple chiral doublet candidate nucleus $^{105}$Rh in a relativistic mean-field approach

    CERN Document Server

    Li, Jian; Meng, J; 10.1103/PhysRevC.83.037301

    2011-01-01

    Following the reports of two pairs of chiral doublet bands observed in $^{105}$Rh, the adiabatic and configuration-fixed constrained triaxial relativistic mean-field (RMF) calculations are performed to investigate their triaxial deformations with the corresponding configuration and the possible multiple chiral doublet (M$\\chi$D) phenomenon. The existence of M$\\chi$D phenomenon in $^{105}$Rh is highly expected.

  4. Shape Coexistence for 179Hg in Relativistic Mean-Field Theory

    Institute of Scientific and Technical Information of China (English)

    WANG Nan; MENG Jie; ZHAO En-Guang

    2005-01-01

    The potential energy surface of179 Hg is traced and the multi-shape coexistence phenomenon in that nucleus is studied within the relativistic mean-field theory with quadrupole moment constraint. The calculation results of binding energies and charge radii of mercury isotopes are in good agreement with the experimental data.

  5. On the Methods for Constructing Meson-Baryon Reaction Models within Relativistic Quantum Field Theory

    Energy Technology Data Exchange (ETDEWEB)

    B. Julia-Diaz, H. Kamano, T.-S. H. Lee, A. Matsuyama, T. Sato, N. Suzuki

    2009-04-01

    Within the relativistic quantum field theory, we analyze the differences between the $\\pi N$ reaction models constructed from using (1) three-dimensional reductions of Bethe-Salpeter Equation, (2) method of unitary transformation, and (3) time-ordered perturbation theory. Their relations with the approach based on the dispersion relations of S-matrix theory are dicusssed.

  6. Operator Product Expansion and Conservation Laws in Non-Relativistic Conformal Field Theories

    CERN Document Server

    Golkar, Siavash

    2014-01-01

    We explore the consequences of conformal symmetry for the operator product expansions in nonrelativistic field theories. Similar to the relativistic case, the OPE coefficients of descendants are related to that of the primary. However, unlike relativistic CFTs the 3-point function of primaries is not completely specified by conformal symmetry. Here, we show that the 3-point function between operators with nonzero particle number, where (at least) one operator has the lowest dimension allowed by unitarity, is determined up to a numerical coefficient. We also look at the structure of the family tree of primaries with zero particle number and discuss the presence of conservation laws in this sector.

  7. One-Proton Halo in 31Cl with Relativistic Mean-Field Theory

    Institute of Scientific and Technical Information of China (English)

    蔡翔舟; 沈文庆; 任中洲; 蒋维洲; 方德清; 张虎勇; 钟晨; 魏义彬; 郭威; 马余刚; 朱志远

    2002-01-01

    We investigate proton-rich isotopes s1,32Cl using the nonlinear relativistic mean-field model. It is shown that this model can reproduce the properties of these nuclei well. A long tail appears in the calculated proton density distribution of 31 Cl. The results of relativistic density-dependent Hartree theory show a similar trend of tail density distribution. It is strongly suggested that there is a proton halo in 31Cl and it is indicated that there may be a proton skin in 32 Cl. The relation between the proton halo in 31Cl and the new proton magic number is discussed.

  8. High field terahertz emission from relativistic laser-driven plasma wakefields

    CERN Document Server

    Chen, Zi-Yu

    2015-01-01

    We propose a method to generate high field terahertz (THz) radiation with peak strength of GV/cm level in the THz frequency gap range 1-10 THz using a relativistic laser interaction with a gaseous plasma target. Due to the effect of local pump depletion, an initially Gaussian laser pulse undergoes leading edge erosion and eventually evolves to a state with leading edge being step function. Interacting with such a pulse, electrons gain transverse residual momentum and excite net transverse currents modulated by the relativistic plasma frequency. These currents give rise to the low frequency THz emission. We demonstrate this process with one and two dimensional particle-in-cell simulations.

  9. Relativistic theory of inverse beta-decay of polarized neutron in strong magnetic field

    Indian Academy of Sciences (India)

    S Shinkevich; A Studenikin

    2005-08-01

    The relativistic theory of the inverse beta-decay of polarized neutron, + → + -, in strong magnetic field is developed. For the proton wave function we use the exact solution of the Dirac equation in the magnetic filed that enables us to account exactly for effects of the proton momentum quantization in the magnetic field and also for the proton recoil motion. The effect of nucleons anomalous magnetic moments in strong magnetic fields is also discussed. We examine the cross-section for different energies and directions of propagation of the initial neutrino accounting for neutron polarization. It is shown that in the super-strong magnetic field the totally polarized neutron matter is transparent for neutrinos propagating antiparallel to the direction of polarization. The developed relativistic approach can be used for calculations of cross-sections of the other URCA processes in strong magnetic fields.

  10. Globular structures of a helix-coil copolymer: Self-consistent treatment

    Science.gov (United States)

    Nowak, C.; Rostiashvili, V. G.; Vilgis, T. A.

    2007-01-01

    A self-consistent-field theory was developed in the grand canonical ensemble formulation to study transitions in a helix-coil multiblock globule. Helical and coil parts are treated as stiff rods and self-avoiding walks of variable lengths correspondingly. The resulting field theory takes, in addition to the conventional Zimm-Bragg, [J. Chem. Phys. 31, 526 (1959)] parameters, also three-dimensional interaction terms into account. The appropriate differential equations which determine the self-consistent fields were solved numerically with finite element method. Three different phase states are found: open chain, amorphous globule, and nematic liquid-crystalline (LC) globule. The LC-globule formation is driven by the interplay between the hydrophobic helical segment attraction and the anisotropic globule surface energy of an entropic nature. The full phase diagram of the helix-coil copolymer was calculated and thoroughly discussed. The suggested theory shows a clear interplay between secondary and tertiary structures in globular homopolypeptides.

  11. A detailed self-consistent vertical Milky Way disc model

    Directory of Open Access Journals (Sweden)

    Gao S.

    2012-02-01

    Full Text Available We present a self-consistent vertical disc model of thin and thick disc in the solar vicinity. The model is optimized to fit the local kinematics of main sequence stars by varying the star formation history and the dynamical heating function. The star formation history and the dynamical heating function are not uniquely determined by the local kinematics alone. For four different pairs of input functions we calculate star count predictions at high galactic latitude as a function of colour. The comparison with North Galactic Pole data of SDSS/SEGUE leads to significant constraints of the local star formation history.

  12. Particle Acceleration, Magnetic Field Generation and Emission from Relativistic Jets and Supernova Remnants

    Science.gov (United States)

    Nishikawa, K.-I.; Hartmann, D. H.; Hardee, P.; Hededal, C.; Mizunno, Y.; Fishman, G. J.

    2006-01-01

    We performed numerical simulations of particle acceleration, magnetic field generation, and emission from shocks in order to understand the observed emission from relativistic jets and supernova remnants. The investigation involves the study of collisionless shocks, where the Weibel instability is responsible for particle acceleration as well as magnetic field generation. A 3-D relativistic particle-in-cell (RPIC) code has been used to investigate the shock processes in electron-positron plasmas. The evolution of theWeibe1 instability and its associated magnetic field generation and particle acceleration are studied with two different jet velocities (0 = 2,5 - slow, fast) corresponding to either outflows in supernova remnants or relativistic jets, such as those found in AGNs and microquasars. Slow jets have intrinsically different structures in both the generated magnetic fields and the accelerated particle spectrum. In particular, the jet head has a very weak magnetic field and the ambient electrons are strongly accelerated and dragged by the jet particles. The simulation results exhibit jitter radiation from inhomogeneous magnetic fields, generated by the Weibel instability, which has different spectral properties than standard synchrotron emission in a homogeneous magnetic field.

  13. Non-relativistic Limit of Dirac Equations in Gravitational Field and Quantum Effects of Gravity

    Institute of Scientific and Technical Information of China (English)

    2006-01-01

    Based on unified theory of electromagnetic interactions and gravitational interactions, the non-relativistic limit of the equation of motion of a charged Dirac particle in gravitational field is studied. From the Schrodinger equation obtained from this non-relativistic limit, we can see that the classical Newtonian gravitational potential appears as a part of the potential in the Schrodinger equation, which can explain the gravitational phase effects found in COW experiments.And because of this Newtonian gravitational potential, a quantum particle in the earth's gravitational field may form a gravitationally bound quantized state, which has already been detected in experiments. Three different kinds of phase effects related to gravitational interactions are studied in this paper, and these phase effects should be observable in some astrophysical processes. Besides, there exists direct coupling between gravitomagnetic field and quantum spin, and radiation caused by this coupling can be used to directly determine the gravitomagnetic field on the surface of a star.

  14. Relativistic models of magnetars: the twisted-torus magnetic field configuration

    CERN Document Server

    Ciolfi, R; Gualtieri, L; Pons, J A

    2009-01-01

    We find general relativistic solutions of equilibrium magnetic field configurations in magnetars, extending previous results of Colaiuda et al. (2008). Our method is based on the solution of the relativistic Grad-Shafranov equation, to which Maxwell's equations can be reduced in some limit. We obtain equilibrium solutions with the toroidal magnetic field component confined into a finite region inside the star, and the poloidal component extending to the exterior. These so-called twisted-torus configurations have been found to be the final outcome of dynamical simulations in the framework of Newtonian gravity, and appear to be more stable than other configurations. The solutions include higher order multipoles, which are coupled to the dominant dipolar field. We use arguments of minimal energy to constrain the ratio of the toroidal to the poloidal field.

  15. Particle-in-cell Simulations of Global Relativistic Jets with Helical Magnetic Fields

    CERN Document Server

    Duţan, Ioana; Mizuno, Yosuke; Niemiec, Jacek; Kobzar, Oleh; Pohl, Martin; Gómez, Jose L; Pe'er, Asaf; Frederiksen, Jacob T; Nordlund, Åke; Meli, Athina; Sol, Helene; Hardee, Philip E; Hartmann, Dieter H

    2016-01-01

    We study the interaction of relativistic jets with their environment, using 3-dimensional relativistic particle-in-cell simulations for two cases of jet composition: (i) electron-proton ($e^{-}-p^{+}$) and (ii) electron-positron ($e^{\\pm}$) plasmas containing helical magnetic fields. We have performed simulations of "global" jets containing helical magnetic fields in order to examine how helical magnetic fields affect kinetic instabilities such as the Weibel instability, the kinetic Kelvin-Helmholtz instability and the Mushroom instability. We have found that these kinetic instabilities are suppressed and new types of instabilities can grow. For the $e^{-}-p^{+}$ jet, a recollimation-like instability occurs and jet electrons are strongly perturbed, whereas for the $e^{\\pm}$ jet, a recollimation-like instability occurs at early times followed by kinetic instability and the general structure is similar to a simulation without a helical magnetic field. We plan to perform further simulations using much larger sys...

  16. Radiation of Relativistic Particles in a Quasi-Homogeneous Magnetic Field

    CERN Document Server

    Epp, V

    2016-01-01

    Spectrum of radiation of a relativistic particle moving in a nonhomogeneous magnetic field is considered. The spectrum depends on the pitch-angle $\\alpha$ between the velocity direction and a line tangent to the field line. In case of very small $\\alpha$ the particle generates so-called curvature radiation, in an intermediate case undulator-kind radiation is produced. In this paper we present the calculations of radiation properties in a case when both curvature and undulator radiation is observed.

  17. A systematic study of even-even nuclei in the nuclear chart by the relativistic mean field theory

    Energy Technology Data Exchange (ETDEWEB)

    Sumiyoshi, K.; Hirata, D.; Tanihata, I.; Sugahara, Y.; Toki, H. [Institute of Physical and Chemical Research, Wako, Saitama (Japan)

    1997-03-01

    We study systematically the properties of nuclei in the whole mass range up to the drip lines by the relativistic mean field (RMF) theory with deformations as a microscopic framework to provide the data of nuclear structure in the nuclear chart. The RMF theory is a phenomenological many-body framework, in which the self-consistent equations for nucleons and mesons are solved with arbitrary deformation, and has a potential ability to provide all the essential information of nuclear structure such as masses, radii and deformations together with single particle states and wave functions from the effective lagrangian containing nuclear interaction. As a first step toward the whole project, we study the ground state properties of even-even nuclei ranging from Z=8 to Z=120 up to the proton and neutron drip lines in the RMF theory. We adopt the parameter set TMA, which has been determined by the experimental masses and charge radii in a wide mass range, for the effective lagrangian of the RMF theory. We take into account the axially symmetric deformation using the constrained method on the quadrupole moment. We provide the properties of all even-even nuclei with all the possible ground state deformations extracted from the deformation energy curves by the constrained calculations. By studying the calculated ground state properties systematically, we aim to explore the general trend of masses, radii and deformations in the whole region of the nuclear chart. We discuss the agreement with experimental data and the predictions such as magicness and triaxial deformations beyond the experimental frontier. (author)

  18. Self consistent tight binding model for dissociable water

    Science.gov (United States)

    Lin, You; Wynveen, Aaron; Halley, J. W.; Curtiss, L. A.; Redfern, P. C.

    2012-05-01

    We report results of development of a self consistent tight binding model for water. The model explicitly describes the electrons of the liquid self consistently, allows dissociation of the water and permits fast direct dynamics molecular dynamics calculations of the fluid properties. It is parameterized by fitting to first principles calculations on water monomers, dimers, and trimers. We report calculated radial distribution functions of the bulk liquid, a phase diagram and structure of solvated protons within the model as well as ac conductivity of a system of 96 water molecules of which one is dissociated. Structural properties and the phase diagram are in good agreement with experiment and first principles calculations. The estimated DC conductivity of a computational sample containing a dissociated water molecule was an order of magnitude larger than that reported from experiment though the calculated ratio of proton to hydroxyl contributions to the conductivity is very close to the experimental value. The conductivity results suggest a Grotthuss-like mechanism for the proton component of the conductivity.

  19. Two-way self-consistent coupling of HEIDI in SWMF

    Science.gov (United States)

    Ilie, R.; Liemohn, M. W.; Toth, G.

    2013-12-01

    In this study we present results from the two-way coupling between the kinetic Hot Electron and Ion Drift Integrator (HEIDI) model and the Space Weather Modeling Framework (SWMF). HEIDI solves the time dependent, gyration and bounced averaged kinetic equation for the phase space density of different ring current species and computes full pitch angle distributions for all local times and radial distances. This model was generalized to accommodate an arbitrary magnetic field and, through the coupling with SWMF, it obtains the magnetic field description along with the plasma distribution at the model boundaries from the Block Adaptive Tree Solar Wind Roe Upwind Scheme (BATS-R-US) magnetohydrodynamics (MHD) model within the SWMF. Electric field self-consistency is assured by the passing of convection potentials from the Ridley Ionosphere Model (RIM) within SWMF. Our study tests the various levels of coupling between the 3 models, highlighting the roles that the magnetic field, plasma sheet conditions and the cross polar cap potential play in the formation and evolution of the ring current. The results of the self-consistent coupling between HEIDI, BATSRUS and RIM during disturbed conditions emphasize the importance of a kinetic self-consistent approach to the description of the geospace.

  20. Communication: Electronic UV-Vis transient spectra of the ∙OH reaction products of uracil, thymine, cytosine, and 5,6-dihydrouracil by using the complete active space self-consistent field second-order perturbation (CASPT2//CASSCF) theory.

    Science.gov (United States)

    Francés-Monerris, Antonio; Merchán, Manuela; Roca-Sanjuán, Daniel

    2013-08-21

    Addition of ∙OH radicals to pyrimidine nucleobases is a common reaction in DNA/RNA damage by reactive oxygen species. Among several experimental techniques, transient absorption spectroscopy has been during the last decades used to characterize such compounds. Discrepancies have however appeared in the assignment of the adduct or adducts responsible for the reported transient absorption UV-Vis spectra. In order to get an accurate assignment of the transient spectra and a unified description of the absorption properties of the ∙OH reaction products of pyrimidines, a systematic complete active space self-consistent field second-order perturbation (CASPT2//CASSCF) theory study has been carried out on the uracil, thymine, and cytosine ∙OH addition adducts, as well as on the 5,6-dihydrouracil hydrogen abstraction products. With the obtained findings, the C5OH contributions to the lowest-energy band can be finally discarded. Instead, a bright (2)(π2) state of the C6OH adducts is determined to be the main responsible in all compounds for the absorption band in the Vis range.

  1. Fully relativistic coupled cluster and DFT study of electric field gradients at Hg in 199Hg compounds

    DEFF Research Database (Denmark)

    Arcisauskaité, Vaida; Knecht, Stefan; Sauer, Stephan P. A.

    2012-01-01

    We investigate the magnitude and interplay of relativistic and electron correlation effects on the electric field gradient (EFG) at the position of Hg in linear and bent HgL2 (L=CH3, Cl, Br, I) and trigonal planar [HgCl3]- complexes using four-component relativistic Dirac-Coulomb (DC) and non...

  2. Estimates on Functional Integrals of Quantum Mechanics and Non-relativistic Quantum Field Theory

    Science.gov (United States)

    Bley, Gonzalo A.; Thomas, Lawrence E.

    2017-01-01

    We provide a unified method for obtaining upper bounds for certain functional integrals appearing in quantum mechanics and non-relativistic quantum field theory, functionals of the form {E[{exp}(A_T)]} , the (effective) action {A_T} being a function of particle trajectories up to time T. The estimates in turn yield rigorous lower bounds for ground state energies, via the Feynman-Kac formula. The upper bounds are obtained by writing the action for these functional integrals in terms of stochastic integrals. The method is illustrated in familiar quantum mechanical settings: for the hydrogen atom, for a Schrödinger operator with {1/|x|^2} potential with small coupling, and, with a modest adaptation of the method, for the harmonic oscillator. We then present our principal applications of the method, in the settings of non-relativistic quantum field theories for particles moving in a quantized Bose field, including the optical polaron and Nelson models.

  3. Certified Randomness from a Two-Level System in a Relativistic Quantum Field

    CERN Document Server

    Thinh, Le Phuc; Martin-Martinez, Eduardo

    2016-01-01

    Randomness is an indispensable resource in modern science and information technology. Fortunately, an experimentally simple procedure exists to generate randomness with well-characterized devices: measuring a quantum system in a basis complementary to its preparation. Towards realizing this goal one may consider using atoms or superconducting qubits, promising candidates for quantum information processing. However, their unavoidable interaction with the electromagnetic field affects their dynamics. At large time scales, this can result in decoherence. Smaller time scales in principle avoid this problem, but may not be well analysed under the usual rotating wave and single-mode approximation (RWA and SMA) which break the relativistic nature of quantum field theory. Here, we use a fully relativistic analysis to quantify the information that an adversary with access to the field could get on the result of an atomic measurement. Surprisingly, we find that the adversary's guessing probability is not minimized for ...

  4. On the usefulness of relativistic space-times for the description of the Earth's gravitational field

    Science.gov (United States)

    Soffel, Michael; Frutos, Francisco

    2016-12-01

    The usefulness of relativistic space-times for the description of the Earth's gravitational field is investigated. A variety of exact vacuum solutions of Einstein's field equations (Schwarzschild, Erez and Rosen, Gutsunayev and Manko, Hernández-Pastora and Martín, Kerr, Quevedo, and Mashhoon) are investigated in that respect. It is argued that because of their multipole structure and influences from external bodies, all these exact solutions are not really useful for the central problem. Then, approximate space-times resulting from an MPM or post-Newtonian approximation are considered. Only in the DSX formalism that is of the first post-Newtonian order, all aspects of the problem can be tackled: a relativistic description (a) of the Earth's gravity field in a well-defined geocentric reference system (GCRS), (b) of the motion of solar system bodies in a barycentric reference system (BCRS), and (c) of inertial and tidal terms in the geocentric metric describing the external gravitational field. A relativistic SLR theory is also discussed with respect to our central problem. Orders of magnitude of many effects related to the Earth's gravitational field and SLR are given. It is argued that a formalism with accuracies better than of the first post-Newtonian order is not yet available.

  5. Self-consistency in Bicultural Persons: Dialectical Self-beliefs Mediate the Relation between Identity Integration and Self-consistency

    Science.gov (United States)

    Zhang, Rui; Noels, Kimberly A.; Lalonde, Richard N.; Salas, S. J.

    2017-01-01

    Prior research differentiates dialectical (e.g., East Asian) from non-dialectical cultures (e.g., North American and Latino) and attributes cultural differences in self-concept consistency to naïve dialecticism. In this research, we explored the effects of managing two cultural identities on consistency within the bicultural self-concept via the role of dialectical beliefs. Because the challenge of integrating more than one culture within the self is common to biculturals of various heritage backgrounds, the effects of bicultural identity integration should not depend on whether the heritage culture is dialectical or not. In four studies across diverse groups of bicultural Canadians, we showed that having an integrated bicultural identity was associated with being more consistent across roles (Studies 1–3) and making less ambiguous self-evaluations (Study 4). Furthermore, dialectical self-beliefs mediated the effect of bicultural identity integration on self-consistency (Studies 2–4). Finally, Latino biculturals reported being more consistent across roles than did East Asian biculturals (Study 2), revealing the ethnic heritage difference between the two groups. We conclude that both the content of heritage culture and the process of integrating cultural identities influence the extent of self-consistency among biculturals. Thus, consistency within the bicultural self-concept can be understood, in part, to be a unique psychological product of bicultural experience. PMID:28326052

  6. Singular states of relativistic fermions in the field of a circularly polarized electromagnetic wave and constant magnetic field

    CERN Document Server

    Gisin, Boris V

    2012-01-01

    Dirac's equation in the field of a circularly polarized electromagnetic wave and constant magnetic field has exact localized non-stationary solutions. The solutions corresponds relativistic fermions only. Among them singular solutions with energy eigenvalues close to each other are found. The solutions are most practicable and can be separated by means of the phase matching between the momentum of the electromagnetic wave and spinor. Characteristic parameters of the singular states are defined.

  7. Relativistic electron vortex beams in a laser field

    CERN Document Server

    Bandyopadhyay, Pratul; Chowdhury, Debashree

    2015-01-01

    The orbital angular momentum Hall effect and spin Hall effect of electron vortex beams (EVB) have been studied for the EVBs interacting with laser field. In the scenario of paraxial beam, the cumulative effect of the orbit-orbit interaction of EVBs and laser fields drives the orbital Hall effect, which in turn produces a shift of the center of the beam from that of the field-free case towards the polarization axis of photons. Besides, for non-paraxial beams one can also perceive a similar shift of the center of the beam owing to spin Hall effect involving spin-orbit interaction. Our analysis suggests that the shift in the paraxial beams will always be larger than that in non-paraxial beams.

  8. Local Thermal Equilibrium States in Relativistic Quantum Field Theory

    CERN Document Server

    Gransee, Michael

    2016-01-01

    It is well-known that thermal equilibrium states in quantum statistical mechanics and quantum field theory can be described in a mathematically rigorous manner by means of the so-called Kubo-Martin-Schwinger (KMS) condition, which is based on certain analyticity and periodicity properties of correlation functions. On the other hand, the characterization of non-equilibrium states which only locally have thermal properties still constitutes a challenge in quantum field theory. We discuss a recent proposal for characterization of such states by a generalized KMS condition. The connection of this proposal to a proposal by D. Buchholz, I. Ojima and H.-J. Roos for characterizing local thermal equilibrium states in quantum field theory is discussed.

  9. Self-Consistent Modeling of Reionization in Cosmological Hydrodynamical Simulations

    CERN Document Server

    Oñorbe, Jose; Lukić, Zarija

    2016-01-01

    The ultraviolet background (UVB) emitted by quasars and galaxies governs the ionization and thermal state of the intergalactic medium (IGM), regulates the formation of high-redshift galaxies, and is thus a key quantity for modeling cosmic reionization. The vast majority of cosmological hydrodynamical simulations implement the UVB via a set of spatially uniform photoionization and photoheating rates derived from UVB synthesis models. We show that simulations using canonical UVB rates reionize, and perhaps more importantly, spuriously heat the IGM, much earlier z ~ 15 than they should. This problem arises because at z > 6, where observational constraints are non-existent, the UVB amplitude is far too high. We introduce a new methodology to remedy this issue, and generate self-consistent photoionization and photoheating rates to model any chosen reionization history. Following this approach, we run a suite of hydrodynamical simulations of different reionization scenarios, and explore the impact of the timing of ...

  10. Gas Clumping in Self-Consistent Reionisation Models

    CERN Document Server

    Finlator, K; Özel, F; Davé, R

    2012-01-01

    We use a suite of cosmological hydrodynamic simulations including a self-consistent treatment for inhomogeneous reionisation to study the impact of galactic outflows and photoionisation heating on the volume-averaged recombination rate of the intergalactic medium (IGM). By incorporating an evolving ionising escape fraction and a treatment for self-shielding within Lyman limit systems, we have run the first simulations of "photon-starved" reionisation scenarios that simultaneously reproduce observations of the abundance of galaxies, the optical depth to electron scattering of cosmic microwave background photons \\tau, and the effective optical depth to Lyman\\alpha absorption at z=5. We confirm that an ionising background reduces the clumping factor C by more than 50% by smoothing moderately-overdense (\\Delta=1--100) regions. Meanwhile, outflows increase clumping only modestly. The clumping factor of ionised gas is much lower than the overall baryonic clumping factor because the most overdense gas is self-shield...

  11. A self-consistent spin-diffusion model for micromagnetics

    KAUST Repository

    Abert, Claas

    2016-12-17

    We propose a three-dimensional micromagnetic model that dynamically solves the Landau-Lifshitz-Gilbert equation coupled to the full spin-diffusion equation. In contrast to previous methods, we solve for the magnetization dynamics and the electric potential in a self-consistent fashion. This treatment allows for an accurate description of magnetization dependent resistance changes. Moreover, the presented algorithm describes both spin accumulation due to smooth magnetization transitions and due to material interfaces as in multilayer structures. The model and its finite-element implementation are validated by current driven motion of a magnetic vortex structure. In a second experiment, the resistivity of a magnetic multilayer structure in dependence of the tilting angle of the magnetization in the different layers is investigated. Both examples show good agreement with reference simulations and experiments respectively.

  12. Simplified self-consistent theory of colloid dynamics.

    Science.gov (United States)

    Juárez-Maldonado, R; Chávez-Rojo, M A; Ramírez-González, P E; Yeomans-Reyna, L; Medina-Noyola, M

    2007-12-01

    One of the main elements of the self-consistent generalized Langevin equation (SCGLE) theory of colloid dynamics [Phys. Rev. E 62, 3382 (2000); 72, 031107 (2005)] is the introduction of exact short-time moment conditions in its formulation. The need to previously calculate these exact short-time properties constitutes a practical barrier for its application. In this Brief Report, we report that a simplified version of this theory, in which this short-time information is eliminated, leads to the same results in the intermediate and long-time regimes. Deviations are only observed at short times, and are not qualitatively or quantitatively important. This is illustrated by comparing the two versions of the theory for representative model systems.

  13. Self-consistent calculations of loss compensated fishnet metamaterials

    CERN Document Server

    Fang, Anan; Soukoulis, Costas M

    2010-01-01

    We present a computational approach, allowing for a self-consistent treatment of three-dimensional (3D) fishnet metamaterial coupled to a gain material incorporated into the nanostructure. We show numerically that one can compensate the losses by incorporating gain material inside the fishnet structure. The pump rate needed to compensate the loss is much smaller than the bulk gain and the figure of merit (FOM = |Re(n)/Im(n)|) increases dramatically with the pump rate. Transmission, reflection, and absorption data, as well as the retrieved effective parameters, are presented for the fishnet structure with and without gain material. Kramers-Kronig relations of the effective parameters are in excellent agreement with the retrieved results with gain.

  14. GW method with the self-consistent Sternheimer equation

    Science.gov (United States)

    Giustino, Feliciano; Cohen, Marvin L.; Louie, Steven G.

    2010-03-01

    We propose an approach to quasiparticle GW calculations which does not require the computation of unoccupied electronic states. In our approach the screened Coulomb interaction is evaluated by solving self-consistent linear-response Sternheimer equations and the noninteracting Green’s function is evaluated by solving inhomogeneous linear systems. The frequency dependence of the screened Coulomb interaction is explicitly taken into account. In order to avoid the singularities of the screened Coulomb interaction the calculations are performed along the imaginary axis, and the results are analytically continued to the real axis through Padé approximants. As a proof of concept we implemented the proposed methodology within the empirical pseudopotential formalism and we validated our implementation using silicon as a test case. We examine the advantages and limitations of our method and describe promising future directions.

  15. A Nonlinear Model for Relativistic Electrons at Positive Temperature

    OpenAIRE

    Hainzl, Christian; Lewin, Mathieu; Seiringer, Robert

    2008-01-01

    We study the relativistic electron-positron field at positive temperature in the Hartree-Fock-approximation. We consider both the case with and without exchange term, and investigate the existence and properties of minimizers. Our approach is non-perturbative in the sense that the relevant electron subspace is determined in a self-consistent way. The present work is an extension of previous work by Hainzl, Lewin, S\\'er\\'e, and Solovej where the case of zero temperature was considered.

  16. Role reversal in first and second sound in a relativistic superfluid

    CERN Document Server

    Alford, Mark G; Schmitt, Andreas; Stetina, Stephan

    2013-01-01

    Relativistic superfluidity at arbitrary temperature, chemical potential and (uniform) superflow is discussed within a self-consistent field-theoretical approach. Our starting point is a complex scalar field with a $\\varphi^4$ interaction, for which we calculate the 2-particle-irreducible effective action in the Hartree approximation. With this underlying microscopic theory, we can obtain the two-fluid picture of a superfluid, and compute properties such as the superfluid density and the entrainment coefficient for all temperatures below the critical temperature for superfluidity. We compute the critical velocity, taking into account the full self-consistent effect of the temperature and superflow on the quasiparticle dispersion. We also discuss first and second sound modes and how first (second) sound evolves from a density (temperature) wave at low temperatures to a temperature (density) wave at high temperatures. This role reversal is investigated for ultra-relativistic and near-non-relativistic systems for...

  17. Systematic nuclear structure studies using relativistic mean field theory in mass region A ˜ 130

    Science.gov (United States)

    Shukla, A.; Åberg, Sven; Bajpeyi, Awanish

    2017-02-01

    Nuclear structure studies for even-even nuclei in the mass region \\backsim 130, have been performed, with a special focus around N or Z = 64. On the onset of deformation and lying between two closed shell, these nuclei have attracted attention in a number of studies. A revisit to these experimentally accessible nuclei has been made via the relativistic mean field. The role of pairing and density depletion in the interior has been specially investigated. Qualitative analysis between two versions of relativistic mean field suggests that there is no significant difference between the two approaches. Moreover, the role of the filling {{{s}}}1/2 orbital in density depletion towards the centre has been found to be consistent with our earlier work on the subject Shukla and Åberg (2014 Phys. Rev. C 89 014329).

  18. Perelman's W--entropy and Statistical and Relativistic Thermodynamic Description of Gravitational Fields

    CERN Document Server

    Vacaru, Olivia

    2013-01-01

    Using $3+1$ spacetime fibrations on Lorentz manifolds, we define an analogous W--entropy for gravitational fields. Such F- and W-functionals were introduced in the Ricci flow theory of three dimensional Riemannian metrics by G. Perelman, arXiv: math.DG/0211159. The main goal of this paper is to solve and study one of the mentioned there problems: how associated statistical thermodynamical functions could reproduce in a relativistic manner the black hole thermodynamics and, in a more general context, provide a thermodynamic description of gravitational interactions? In our approach, the gravitational W--entropy characterizes the geometric evolution of three dimensional (3-d) hypersurface metrics nonoholonomically imbedded into certain classes of 4-d solutions of gravitational field equations. A geometric method for generating generic off-diagonal exact solutions for Einstein manifolds of pseudo-Euclidean signature determined by relativistic Ricci flow evolution of 3-d Riemannian metrics is applied. To relate s...

  19. The nucleon and Delta-resonance masses in relativistic chiral effective-field theory

    Energy Technology Data Exchange (ETDEWEB)

    V. Pascalutsa; M. Vanderhaeghen

    2005-11-28

    We study the chiral behavior of the nucleon and De-isobar masses within a manifestly covariant chiral effective-field theory, consistent with the analyticity principle. We compute the {pi} N and {pi}{Delta} one-loop contributions to the mass and field-normalization constant, and find that they can be described in terms of universal relativistic loop functions, multiplied by appropriate spin, isospin and coupling constants. We show that these relativistic one-loop corrections, when properly renormalized, obey the chiral power-counting and vanish in the chiral limit. The results including only the {pi} N-loop corrections compare favorably with the lattice QCD data for the pion-mass dependence of the nucleon and De masses, while inclusion of the {pi}/De loops tends to spoil this agreement.

  20. Enhancement of threshold electric field for relativistic runaway electrons due to magnetic fluctuation and synchrotron radiation

    Science.gov (United States)

    Li, Shucai; Wang, Lu; Chen, Zhongyong; Huang, Duwei; Tong, Ruihai

    2016-10-01

    The dynamics of relativistic electrons are analyzed using the relativistic Fokker-Planck equation including deceleration due to synchrotron radiation (SR) and radial diffusion loss caused by magnetic fluctuation (MF). Threshold electric field for avalanche growth is enhanced, and the growth rate is reduced by the combined effect of MF and SR as compared to the case with only SR. The threshold electric field is determined by the time scales balance between momentum evolution and radial diffusion loss induced by MF, and increased with level of MF. More importantly, the hysteresis behavior of runaway pointed out by does not exist anymore. This is because the ``seed electrons'' cannot be sustained as a result of diffusion loss. This work was supported by NSFC Grant No. 11305071, and the Ministry of Science and technology of China, under Contract Nos. 2013GB112002, 2015GB111002 and 2015GB111001.

  1. Proton rich nuclei at and beyond the proton drip line in the Relativistic Mean Field theory

    CERN Document Server

    Geng, L S; Meng, J

    2003-01-01

    The Relativistic Mean Field theory is applied to the analysis of ground-state properties of deformed proton-rich odd-Z nuclei in the region $55\\le Z \\le 73$ >. The model uses the TMA and NL3 effective interactions in the mean-field Lagrangian, and describes pairing correlations by the density-independent delta-function interaction. The model predicts the location of the proton drip line, the ground-state quadrupole deformation, one-proton separation energy at and beyond the proton drip line, the deformed single-particle orbital occupied by the odd valence proton and the corresponding spectroscopic factor. The results are in good agreement with the available experimental data except for some odd-odd nuclei in which the proton-neutron pairing may become important and are close to those of Relativistic Hartree-Bogoliubov model.

  2. Linear response of light deformed nuclei investigated by self-consistent quasiparticle random-phase-approximation

    CERN Document Server

    Losa, C; Dossing, T; Vigezzi, E; Broglia, R A

    2010-01-01

    We present a calculation of the properties of vibrational states in deformed, axially--symmetric even--even nuclei, within the framework of a fully self--consistent Quasparticle Random Phase Approximation (QRPA). The same Skyrme energy density and density-dependent pairing functionals are used to calculate the mean field and the residual interaction in the particle-hole and particle-particle channels. We have tested our software in the case of spherical nuclei against fully self consistent calculations published in the literature, finding excellent agreement. We investigate the consequences of neglecting the spin-orbit and Coulomb residual interactions in QRPA. Furthermore we discuss the improvement obtained in the QRPA result associated with the removal of spurious modes. Isoscalar and isovector responses in the deformed ${}^{24}{}^{-}{}^{26}$Mg, ${}^{34}$Mg isotopes are presented and compared to experimental findings.

  3. A self-consistent approach to the Wigner-Seitz treatment of soliton matter

    CERN Document Server

    Weber, U; Weber, Urban; Govern, Judith A. Mc

    1998-01-01

    We propose a self-consistant approach to the treatment of nuclear matter as a crystal of solitons in the Wigner-Seitz approximation. Specifically, we use a Bloch-like boundary condition on the quarks at the edge of a spherical cell which allows the dispersion relation for a given radius to be calculated self-consistently along with the meson fields; in previous work some ansatz for the dispersion relation has always been an input. Results in all models are very sensitive to the form of the dispersion relation, so our approach represents a significant advance. We apply the method to both the Friedberg Lee model and the chiral quark-meson model of Birse and Banerjee. Only the latter shows short range repulsion; in the former the transition to a quark plasma occurs at unrealistically low densities.

  4. Self-consistent models of quasi-relaxed rotating stellar systems

    CERN Document Server

    Varri, A L

    2012-01-01

    Two new families of self-consistent axisymmetric truncated equilibrium models for the description of quasi-relaxed rotating stellar systems are presented. The first extends the spherical King models to the case of solid-body rotation. The second is characterized by differential rotation, designed to be rigid in the central regions and to vanish in the outer parts, where the energy truncation becomes effective. The models are constructed by solving the nonlinear Poisson equation for the self-consistent mean-field potential. For rigidly rotating configurations, the solutions are obtained by an asymptotic expansion on the rotation strength parameter. The differentially rotating models are constructed by means of an iterative approach based on a Legendre series expansion of the density and the potential. The two classes of models exhibit complementary properties. The rigidly rotating configurations are flattened toward the equatorial plane, with deviations from spherical symmetry that increase with the distance f...

  5. Description of $^{178}$Hf$^{m2}$ in the constrained relativistic mean field theory

    CERN Document Server

    Wei, Zhang; Shuang-Quan, Zhang

    2009-01-01

    The properties of the ground state of $^{178}$Hf and the isomeric state $^{178}$Hf$^{m2}$ are studied within the adiabatic and diabatic constrained relativistic mean field (RMF) approaches. The RMF calculations reproduce well the binding energy and the deformation for the ground state of $^{178}$Hf. Using the ground state single-particle eigenvalues obtained in the present calculation, the lowest excitation configuration with $K^\\pi=16^+$ is found to be $\

  6. Restoration of rotational symmetry in deformed relativistic mean-field theory

    Institute of Scientific and Technical Information of China (English)

    YAO Jiang-Ming; MENG Jie; Pena Arteaga Daniel; Ring Peter

    2009-01-01

    We report on a very recently developed three-dimensional angular momentum projected relativistic mean-field theory with point-coupling interaction (3DAMP+RMF-PC). Using this approach the same effective nucleon-nucleon interaction is adopted to describe both the single-particle and collective motions in nuclei.Collective states with good quantum angular momentum are built projecting out the intrinsic deformed meanfield states. Results for 24Mg are shown as an illustrative application.

  7. Finite Size Corrected Relativistic Mean-Field Model and QCD Critical End Point

    CERN Document Server

    Uddin, Saeed; Ahmad, Jan Shabir

    2012-01-01

    The effect of finite size of hadrons on the QCD phase diagram is analyzed using relativistic mean field model for the hadronic phase and the Bag model for the QGP phase. The corrections to the EOS for hadronic phase are incorporated in a thermodynamic consistent manner for Van der Waals like interaction. It is found that the effect of finite size of baryons is to shift CEP to higher chemical potential values.

  8. Relativistic mean field study of the superdeformed rotational bands in the A {approx} 60 mass region

    Energy Technology Data Exchange (ETDEWEB)

    Madokoro, Hideki [Dept. of Physics, Kyushu Univ., Fukuoka (Japan); Matsuzaki, Masayuki

    1999-03-01

    The superdeformed rotational bands in {sup 62}Zn, which were recently discovered, are examined using Relativistic Mean Field model. The experimental dynamical moments of inertia and deformations are well reproduced, but the calculated bands which seem to correspond to the experimental data do not become yrast. This seems to be connected with the wrong position of the g{sup 9/2} single neutron orbit. (author)

  9. Relativistic electrons and magnetic field of the M87 jet on ~ten Schwarzschild radii scale

    CERN Document Server

    Kino, M; Hada, K; Doi, A

    2014-01-01

    We explore energy densities of magnetic field and relativistic electrons in the M87 jet. Since the radio core at the jet base is identical to the optically thick surface against synchrotron self absorption (SSA), the observing frequency is identical to the SSA turnover frequency. As a first step, we assume the radio core as a simple uniform sphere geometry. Using the observed angular size of the radio core measured by the Very Long Baseline Array at 43 GHz, we estimate the energy densities of magnetic field ($U_{B}$) and relativistic electrons ($U_{e}$) based on the standard SSA formula. Imposing the condition that the Poynting power and relativistic electron one should be smaller than the total power of the jet, we find that (i) the allowed range of the magnetic field strength ($B_{tot}$) is from 1 G to 15 G, and that (ii) $1 times 10^{-5} < U_{e}/U_{B} < 6 times 10^{2}$ holds. The uncertainty of $U_{e}/U_{B}$ comes from the strong dependence on the angular size of the radio core and the minimum Lorent...

  10. Antimagnetic rotation in 108,110In with tilted axis cranking relativistic mean-field approach

    Science.gov (United States)

    Sun, Wu-Ji; Xu, Hai-Dan; Li, Jian; Liu, Yong-Hao; Ma, Ke-Yan; Yang, Dong; Lu, Jing-Bing; Ma, Ying-Jun

    2016-08-01

    Based on tilted axis cranking relativistic mean-field theory within point-coupling interaction PC-PK1, the rotational structure and the characteristic features of antimagnetic rotation for ΔI = 2 bands in 108,110In are studied. Tilted axis cranking relativistic mean-field calculations reproduce the experimental energy spectrum well and are in agreement with the experimental I ∼ ω plot, although the calculated spin overestimates the experimental values. In addition, the two-shears-like mechanism in candidate antimagnetic rotation bands is clearly illustrated and the contributions from two-shears-like orbits, neutron (gd) orbits above Z = 50 shell and Z = 50, N = 50 core are investigated microscopically. The predicted B(E2), dynamic moment of inertia ℑ(2), deformation parameters β and γ, and ℑ(2)/B(E2) ratios in tilted axis cranking relativistic mean-field calculations are discussed and the characteristic features of antimagnetic rotation for the bands before and after alignment are shown. Supported by National Natural Science Foundation of China (11205068, 11205069, 11405072, 11475072, 11547308) and China Postdoctoral Science Foundation (2012M520667)

  11. Delta isobars in relativistic mean-field models with $\\sigma$-scaled hadron masses and couplings

    CERN Document Server

    Kolomeitsev, E E; Voskresensky, D N

    2016-01-01

    We extend the relativistic mean-field models with hadron masses and meson-baryon coupling constants dependent on the scalar $\\sigma$ field, studied previously to incorporate $\\Delta(1232)$ baryons. Available empirical information is analyzed to put constraints on the couplings of $\\Delta$s with meson fields. Conditions for the appearance of $\\Delta$s are studied. We demonstrate that with inclusion of the $\\Delta$s our equations of state continue to fulfill majority of known empirical constraints including the pressure-density constraint from heavy-ion collisions, the constraint on the maximum mass of the neutron stars, the direct Urca and the gravitational-baryon mass ratio constraints.

  12. Hot and dense matter beyond relativistic mean field theory

    CERN Document Server

    Zhang, Xilin

    2016-01-01

    Properties of hot and dense matter are calculated in the framework of quantum hadro-dynamics by including contributions from two-loop (TL) diagrams arising from the exchange of iso-scalar and iso-vector mesons between nucleons. Our extension of mean-field theory (MFT) employs the same five density-independent coupling strengths which are calibrated using the empirical properties at the equilibrium density of iso-spin symmetric matter. Results of calculations from the MFT and TL approximations are compared for conditions of density, temperature, and proton fraction encountered in astrophysics applications involving compact objects. The TL results for the equation of state (EOS) of cold pure neutron matter at sub- and near-nuclear densities agree well with those of modern quantum Monte Carlo and effective field-theoretical approaches. Although the high-density EOS in the TL approximation for neutron-star matter is substantially softer than its MFT counterpart, it is able to support a $2M_\\odot$ neutron star req...

  13. Effect of High-Frequency Electric Field on Propagation of Electrostatic Wave in a Non-Uniform Relativistic Plasma Waveguide

    Institute of Scientific and Technical Information of China (English)

    Kh. H. EL-SHORBAGY

    2008-01-01

    The effect of a high frequency (HF) electric field on the propagation of electrostatic wave in a 2D non-uniform relativistic plasma waveguide is investigated. A variable separation method is applied to the two-fluid plasma model. An analytical study of the reflection of electro-static wave propagation along a magnetized non-uniform relativistic plasma slab subjected to an intense HF electric field is presented and compared with the case of a non relativistic plasma. It is found that, when the frequency of the incident wave is close to the relativistic electron plasma frequency, the plasma is less reflective due to the presence of both an HF field and the effect of rel-ativistic electrons. On the other hand, for a low-frequency incident wave the reflection coefficient is directly proportional to the amplitude of the HF field. Also, it is shown that the relativistic electron plasma leads to a decrease in the value of reflection coefficient in comparison with the case of the non relativistic plasma.

  14. Explicit symplectic algorithms based on generating functions for relativistic charged particle dynamics in time-dependent electromagnetic field

    CERN Document Server

    Zhang, Ruili; He, Yang; Xiao, Jianyuan; Liu, Jian; Qin, Hong; Tang, Yifa

    2016-01-01

    Relativistic dynamics of a charged particle in time-dependent electromagnetic fields has theoretical significance and a wide range of applications. It is often multi-scale and requires accurate long-term numerical simulations using symplectic integrators. For modern large-scale particle simulations in complex, time-dependent electromagnetic field, explicit symplectic algorithms are much more preferable. In this paper, we treat the relativistic dynamics of a particle as a Hamiltonian system on the cotangent space of the space-time, and construct for the first time explicit symplectic algorithms for relativistic charged particles of order 2 and 3 using the sum-split technique and generating functions.

  15. Relativistic Mean Field Description of Nuclear Collective Rotation -The Superdeformed Rotational Bands in the A$\\sim$60 Mass Region-

    OpenAIRE

    Madokoro, Hideki; Matsuzaki, Masayuki

    1997-01-01

    Relativistic Mean Field Theory is applied to the description of rotating nuclei. Since the previous formulation of Munich group was based on a special relativistic transformation property of the spinor fields, we reformulate in a fully covariant manner using tetrad formalism. The numerical calculations are performed for 3 zinc isotopes, including the newly discovered superdeformed band in $^{62}$Zn which is the first experimental observation in this mass region.

  16. Relativistic Mean Field Description of Nuclear Collective Rotation - The Superdeformed Rotational Bands in the A ~ 60 Mass Region -

    Science.gov (United States)

    Madokoro, H.; Matsuzaki, M.

    Relativistic Mean Field Theory is applied to the description of rotating nuclei. Since the previous formulation of Munich group was based on a special relativistic transformation property of the spinor fields, we reformulate in a fully covariant manner using tetrad formalism. The numerical calculations are performed for 3 zinc isotopes, including the newly discovered superdeformed band in $^{62}$Zn which is the first experimental observation in this mass region.

  17. Analytic solution of a relativistic two-dimensional hydrogen-like atom in a constant magnetic field

    Energy Technology Data Exchange (ETDEWEB)

    Villalba, V.M. [Instituto Venezolano de Investigaciones Cientificas, Caracas (Venezuela). Centro de Fisica; Pino, R. [Instituto Venezolano de Investigaciones Cientificas, Caracas (Venezuela). Centro de Fisica]|[Centro de Quimica, Instituto Venezolano de Investigaciones Cientificas, IVIC, Apdo 21827, Caracas 1020-A (Venezuela)

    1998-01-26

    We obtain exact solutions of the Klein-Gordon and Pauli-Schroedinger equations for a two-dimensional hydrogen-like atom in the presence of a constant magnetic field. Analytic solutions for the energy spectrum are obtained for particular values of the magnetic field strength. The results are compared to those obtained in the non-relativistic and spinless case. We obtain that the relativistic spectrum does not present s states. (orig.). 7 refs.

  18. Nuclear Matter in Relativistic Mean Field Theory with Isovector Scalar Meson

    CERN Document Server

    Kubis, S

    1997-01-01

    Relativistic mean field (RMF) theory of nuclear matter with the isovector scalar mean field corresponding to the delta-meson [a_0(980)] is studied. While the delta-meson mean field vanishes in symmetric nuclear matter, it can influence properties of asymmetric nuclear matter in neutron stars. The RMF contribution due to delta-field to the nuclear symmetry energy is negative. To fit the empirical value, E_s=30 MeV, a stronger rho-meson coupling is required than in the absence of the delta-field. The energy per particle of neutron matter is then larger at high densities than the one with no delta-field included. Also, the proton fraction of beta-stable matter increases. Splitting of proton and neutron effective masses due to the delta-field can affect transport properties of neutron star matter.

  19. Self-consistent triaxial de Zeeuw-Carollo Models

    CERN Document Server

    Thakur, Parijat; Das, Mousumi; Chakraborty, D K; Ann, H B

    2007-01-01

    We use the usual method of Schwarzschild to construct self-consistent solutions for the triaxial de Zeeuw & Carollo (1996) models with central density cusps. ZC96 models are triaxial generalisations of spherical $\\gamma$-models of Dehnen whose densities vary as $r^{-\\gamma}$ near the center and $r^{-4}$ at large radii and hence, possess a central density core for $\\gamma=0$ and cusps for $\\gamma > 0$. We consider four triaxial models from ZC96, two prolate triaxials: $(p, q) = (0.65, 0.60)$ with $\\gamma = 1.0$ and 1.5, and two oblate triaxials: $(p, q) = (0.95, 0.60)$ with $\\gamma = 1.0$ and 1.5. We compute 4500 orbits in each model for time periods of $10^{5} T_{D}$. We find that a large fraction of the orbits in each model are stochastic by means of their nonzero Liapunov exponents. The stochastic orbits in each model can sustain regular shapes for $\\sim 10^{3} T_{D}$ or longer, which suggests that they diffuse slowly through their allowed phase-space. Except for the oblate triaxial models with $\\gamma ...

  20. Self-consistent GW calculations for semiconductors and insulators

    Science.gov (United States)

    Shishkin, M.; Kresse, G.

    2007-06-01

    We present GW calculations for small and large gap systems comprising typical semiconductors (Si, SiC, GaAs, GaN, ZnO, ZnS, CdS, and AlP), small gap semiconductors (PbS, PbSe, and PbTe), insulators (C, BN, MgO, and LiF), and noble gas solids (Ar and Ne). It is shown that the G0W0 approximation always yields too small band gaps. To improve agreement with experiment, the eigenvalues in the Green’s function G (GW0) and in the Green’s function and the dielectric matrix (GW) are updated until self-consistency is reached. The first approximation leads to excellent agreement with experiment, whereas an update of the eigenvalues in G and W gives too large band gaps for virtually all materials. From a pragmatic point of view, the GW0 approximation thus seems to be an accurate and still reasonably fast method for predicting quasiparticle energies in simple sp -bonded systems. We furthermore observe that the band gaps in materials with shallow d states (GaAs, GaN, and ZnO) are systematically underestimated. We propose that an inaccurate description of the static dielectric properties of these materials is responsible for the underestimation of the band gaps in GW0 , which is itself a result of the incomplete cancellation of the Hartree self-energy within the d shell by local or gradient corrected density functionals.

  1. Two-particle irreducible effective actions versus resummation: Analytic properties and self-consistency

    Energy Technology Data Exchange (ETDEWEB)

    Brown, Michael, E-mail: michael.brown6@my.jcu.edu.au; Whittingham, Ian, E-mail: ian.whittingham@jcu.edu.au

    2015-11-15

    Approximations based on two-particle irreducible (2PI) effective actions (also known as Φ-derivable, Cornwall–Jackiw–Tomboulis or Luttinger–Ward functionals depending on context) have been widely used in condensed matter and non-equilibrium quantum/statistical field theory because this formalism gives a robust, self-consistent, non-perturbative and systematically improvable approach which avoids problems with secular time evolution. The strengths of 2PI approximations are often described in terms of a selective resummation of Feynman diagrams to infinite order. However, the Feynman diagram series is asymptotic and summation is at best a dangerous procedure. Here we show that, at least in the context of a toy model where exact results are available, the true strength of 2PI approximations derives from their self-consistency rather than any resummation. This self-consistency allows truncated 2PI approximations to capture the branch points of physical amplitudes where adjustments of coupling constants can trigger an instability of the vacuum. This, in effect, turns Dyson's argument for the failure of perturbation theory on its head. As a result we find that 2PI approximations perform better than Padé approximation and are competitive with Borel–Padé resummation. Finally, we introduce a hybrid 2PI–Padé method.

  2. Two-particle irreducible effective actions versus resummation: Analytic properties and self-consistency

    Directory of Open Access Journals (Sweden)

    Michael Brown

    2015-11-01

    Full Text Available Approximations based on two-particle irreducible (2PI effective actions (also known as Φ-derivable, Cornwall–Jackiw–Tomboulis or Luttinger–Ward functionals depending on context have been widely used in condensed matter and non-equilibrium quantum/statistical field theory because this formalism gives a robust, self-consistent, non-perturbative and systematically improvable approach which avoids problems with secular time evolution. The strengths of 2PI approximations are often described in terms of a selective resummation of Feynman diagrams to infinite order. However, the Feynman diagram series is asymptotic and summation is at best a dangerous procedure. Here we show that, at least in the context of a toy model where exact results are available, the true strength of 2PI approximations derives from their self-consistency rather than any resummation. This self-consistency allows truncated 2PI approximations to capture the branch points of physical amplitudes where adjustments of coupling constants can trigger an instability of the vacuum. This, in effect, turns Dyson's argument for the failure of perturbation theory on its head. As a result we find that 2PI approximations perform better than Padé approximation and are competitive with Borel–Padé resummation. Finally, we introduce a hybrid 2PI–Padé method.

  3. Electromagnetic fields in the exterior of an oscillating relativistic star - II. Electromagnetic damping

    Science.gov (United States)

    Rezzolla, Luciano; Ahmedov, Bobomurat J.

    2016-07-01

    An important issue in the asteroseismology of compact and magnetized stars is the determination of the dissipation mechanism which is most efficient in damping the oscillations when these are produced. In a linear regime and for low-multipolarity modes, these mechanisms are confined to either gravitational-wave or electromagnetic losses. We here consider the latter and compute the energy losses in the form of Poynting fluxes, Joule heating and Ohmic dissipation in a relativistic oscillating spherical star with a dipolar magnetic field in vacuum. While this approach is not particularly realistic for rapidly rotating stars, it has the advantage that it is fully analytic and that it provides expressions for the electric and magnetic fields produced by the most common modes of oscillation both in the vicinity of the star and far away from it. In this way, we revisit and extend to a relativistic context the classical estimates of McDermott et al. Overall, we find that general-relativistic corrections lead to electromagnetic damping time-scales that are at least one order of magnitude smaller than in Newtonian gravity. Furthermore, with the only exception of g (gravity) modes, we find that f (fundamental), p (pressure), i (interface) and s (shear) modes are suppressed more efficiently by gravitational losses than by electromagnetic ones.

  4. Electromagnetic fields in the exterior of an oscillating relativistic star -- II. Electromagnetic damping

    CERN Document Server

    Rezzolla, Luciano

    2016-01-01

    An important issue in the asteroseismology of compact and magnetized stars is the determination of the dissipation mechanism which is most efficient in damping the oscillations when these are produced. In a linear regime and for low-multipolarity modes these mechanisms are confined to either gravitational-wave or electromagnetic losses. We here consider the latter and compute the energy losses in the form of Poynting fluxes, Joule heating and Ohmic dissipation in a relativistic oscillating spherical star with a dipolar magnetic field in vacuum. While this approach is not particularly realistic for rapidly rotating stars, it has the advantage that it is fully analytic and that it provides expressions for the electric and magnetic fields produced by the most common modes of oscillation both in the vicinity of the star and far away from it. In this way we revisit and extend to a relativistic context the classical estimates of McDermott et al. Overall, we find that general-relativistic corrections lead to electro...

  5. Pitch angle scattering of relativistic electrons near electromagnetic ion cyclotron resonances in diverging magnetic fields

    Science.gov (United States)

    Eliasson, B.; Papadopoulos, K.

    2017-10-01

    A theoretical study of the propagation of left-hand polarized shear Alfvén waves in spatially decreasing magnetic field geometries near the EMIC resonance, including the spectrum and amplitude of the mode converted EMIC waves and the pitch angle scattering of relativistic electrons transiting the resonant region, is presented. The objective of the paper is to motivate an experimental study of the subject using the UCLA LAPD chamber. The results are relevant in exploring the possibility that shear Alfvén waves strategically injected into the radiation belts using either ionospheric heating from ground based RF transmitters or injected by transmitters based on space platforms can enhance the precipitation rate of trapped relativistic electrons. Effects of multi-ionic composition are also investigated.

  6. Time-dependent Relativistic Mean-field Theory and Random Phase Approximation

    Institute of Scientific and Technical Information of China (English)

    P.Ring; D.Vretenar; A.Wandelt; NguyenVanGiai; MAZhong-yu; CAOLi-gang

    2001-01-01

    The relativistic random phase approximation (RRPA) is derived from the time-dependent relativistic mean field (TD RMF) theory in the limit of small amplitude oscillations. In the no-sea approximation of the RMF theory, the RRPA configuration space includes not only the usual particle-hole ph-states, but also ah configurations, i.e. pairs formed from occupied states in the Fermi sea and empty negative-energy states in the Dirac sea. The contribution of the negative energy states to the RRPA matrices is examined in a schematic model, and the large effect of Dirac sea states on isoscalar strength distributions is illustrated for the giant monopole resonance in 116Sn. It is shown that

  7. High field terahertz emission from relativistic laser-driven plasma wakefields

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Zi-Yu, E-mail: Ziyu.Chen@uni-duesseldorf.de [Institut für Theoretische Physik I, Heinrich-Heine-Universität Düsseldorf, Düsseldorf 40225 (Germany); LSD, Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang 621999 (China); Pukhov, Alexander [Institut für Theoretische Physik I, Heinrich-Heine-Universität Düsseldorf, Düsseldorf 40225 (Germany)

    2015-10-15

    We propose a method to generate high field terahertz (THz) radiation with peak strength of GV/cm level in the THz frequency gap range of 1–10 THz using a relativistic laser interaction with a gaseous plasma target. Due to the effect of local pump depletion, an initially Gaussian laser pulse undergoes leading edge erosion and eventually evolves to a state with leading edge being step function. Interacting with such a pulse, electrons gain transverse residual momentum and excite net transverse currents modulated by the relativistic plasma frequency. These currents give rise to the low frequency THz emission. We demonstrate this process with one and two dimensional particle-in-cell simulations.

  8. A high-order relativistic two-fluid electrodynamic scheme with consistent reconstruction of electromagnetic fields and a multidimensional Riemann solver for electromagnetism

    Science.gov (United States)

    Balsara, Dinshaw S.; Amano, Takanobu; Garain, Sudip; Kim, Jinho

    2016-08-01

    collocation also ensures that electromagnetic radiation that is propagating in a vacuum has both electric and magnetic fields that are exactly divergence-free. Coupled relativistic fluid dynamic equations are solved for the positively and negatively charged fluids. The fluids' numerical fluxes also provide a self-consistent current density for the update of the electric field. Our reconstruction strategy ensures that fluid velocities always remain sub-luminal. Our third innovation consists of an efficient design for several popular IMEX schemes so that they provide strong coupling between the finite-volume-based fluid solver and the electromagnetic fields at high order. This innovation makes it possible to efficiently utilize high order IMEX time update methods for stiff source terms in the update of high order finite-volume methods for hyperbolic conservation laws. We also show that this very general innovation should extend seamlessly to Runge-Kutta discontinuous Galerkin methods. The IMEX schemes enable us to use large CFL numbers even in the presence of stiff source terms. Several accuracy analyses are presented showing that our method meets its design accuracy in the MHD limit as well as in the limit of electromagnetic wave propagation. Several stringent test problems are also presented. We also present a relativistic version of the GEM problem, which shows that our algorithm can successfully adapt to challenging problems in high energy astrophysics.

  9. A high-order relativistic two-fluid electrodynamic scheme with consistent reconstruction of electromagnetic fields and a multidimensional Riemann solver for electromagnetism

    Energy Technology Data Exchange (ETDEWEB)

    Balsara, Dinshaw S., E-mail: dbalsara@nd.edu [Physics Department, University of Notre Dame (United States); Amano, Takanobu, E-mail: amano@eps.s.u-tokyo.ac.jp [Department of Earth and Planetary Science, University of Tokyo, Tokyo 113-0033 (Japan); Garain, Sudip, E-mail: sgarain@nd.edu [Physics Department, University of Notre Dame (United States); Kim, Jinho, E-mail: jkim46@nd.edu [Physics Department, University of Notre Dame (United States)

    2016-08-01

    always divergence-free. This collocation also ensures that electromagnetic radiation that is propagating in a vacuum has both electric and magnetic fields that are exactly divergence-free. Coupled relativistic fluid dynamic equations are solved for the positively and negatively charged fluids. The fluids' numerical fluxes also provide a self-consistent current density for the update of the electric field. Our reconstruction strategy ensures that fluid velocities always remain sub-luminal. Our third innovation consists of an efficient design for several popular IMEX schemes so that they provide strong coupling between the finite-volume-based fluid solver and the electromagnetic fields at high order. This innovation makes it possible to efficiently utilize high order IMEX time update methods for stiff source terms in the update of high order finite-volume methods for hyperbolic conservation laws. We also show that this very general innovation should extend seamlessly to Runge–Kutta discontinuous Galerkin methods. The IMEX schemes enable us to use large CFL numbers even in the presence of stiff source terms. Several accuracy analyses are presented showing that our method meets its design accuracy in the MHD limit as well as in the limit of electromagnetic wave propagation. Several stringent test problems are also presented. We also present a relativistic version of the GEM problem, which shows that our algorithm can successfully adapt to challenging problems in high energy astrophysics.

  10. Bose-Einstein Condensation of Relativistic Fermions in a Magnetic Field

    CERN Document Server

    Feng, Bo; Ren, Hai-cang; Wu, Ping-ping

    2015-01-01

    The Bose-Einstein condensation of bound pairs made of equally and oppositely charged fermions in a magnetic field is investigated using a relativistic model.The Gaussian fluctuations have been taken into account in order to study the spectrum of bound pairs in the strong coupling region. We found, in weak coupling reagion, the condensation temperature increases with an increasing magnetic field displaying the magnetic catalysis effect. In strong coupling region, the inverse magnetic catalysis appears when the magnetic field is low and is replaced by the usual magnetic catalysis effect when magnetic field is sufficiently high, in contrast to the nonrelativistic case where the inverse magnetic catalysis prevails in strong coupling region regardless of the strength of the magnetic field. The resulting response to the magnetic field is the consequence of the competition between the dimensional reduction by Landau orbitals in pairing dynamics and the anisotropy of the kinetic spectrum of the bound pairs. We thus c...

  11. Stellar electron-capture rates calculated with the finite-temperature relativistic random-phase approximation

    CERN Document Server

    Niu, YiFei; Vretenar, Dario; Meng, Jie

    2011-01-01

    We introduce a self-consistent microscopic theoretical framework for modelling the process of electron capture on nuclei in stellar environment, based on relativistic energy density functionals. The finite-temperature relativistic mean-field model is used to calculate the single-nucleon basis and the occupation factors in a target nucleus, and $J^{\\pi} = 0^{\\pm}$, $1^{\\pm}$, $2^{\\pm}$ charge-exchange transitions are described by the self-consistent finite-temperature relativistic random-phase approximation. Cross sections and rates are calculated for electron capture on 54,56Fe and 76,78Ge in stellar environment, and results compared with predictions of similar and complementary model calculations.

  12. Self-consistent theory of nanodomain formation on nonpolar surfaces of ferroelectrics

    Science.gov (United States)

    Morozovska, Anna N.; Ievlev, Anton V.; Obukhovskii, Vyacheslav V.; Fomichov, Yevhen; Varenyk, Oleksandr V.; Shur, Vladimir Ya.; Kalinin, Sergei V.; Eliseev, Eugene A.

    2016-04-01

    We propose a self-consistent theoretical approach capable of describing the features of the anisotropic nanodomain formation induced by a strongly inhomogeneous electric field of a charged scanning probe microscopy tip on nonpolar cuts of ferroelectrics. We obtained that a threshold field, previously regarded as an isotropic parameter, is an anisotropic function that is specified from the polar properties and lattice pinning anisotropy of a given ferroelectric in a self-consistent way. The proposed method for the calculation of the anisotropic threshold field is not material specific, thus the field should be anisotropic in all ferroelectrics with the spontaneous polarization anisotropy along the main crystallographic directions. The most evident examples are uniaxial ferroelectrics, layered ferroelectric perovskites, and low-symmetry incommensurate ferroelectrics. Obtained results quantitatively describe the differences at several times in the nanodomain length experimentally observed on X and Y cuts of LiNb O3 and can give insight into the anisotropic dynamics of nanoscale polarization reversal in strongly inhomogeneous electric fields.

  13. Magnetic field amplification and electron acceleration to near-energy equipartition with ions by a mildly relativistic quasi-parallel plasma protoshock

    Science.gov (United States)

    Murphy, G. C.; Dieckmann, M. E.; Bret, A.; Drury, L. O'c.

    2010-12-01

    Context. The prompt emissions of gamma-ray bursts (GRBs) are seeded by radiating ultrarelativistic electrons. Kinetic energy dominated internal shocks propagating through a jet launched by a stellar implosion, are expected to dually amplify the magnetic field and accelerate electrons. Aims: We explore the effects of density asymmetry and of a quasi-parallel magnetic field on the collision of two plasma clouds. Methods: A two-dimensional relativistic particle-in-cell (PIC) simulation models the collision with 0.9c of two plasma clouds, in the presence of a quasi-parallel magnetic field. The cloud density ratio is 10. The densities of ions and electrons and the temperature of 131 keV are equal in each cloud, and the mass ratio is 250. The peak Lorentz factor of the electrons is determined, along with the orientation and the strength of the magnetic field at the cloud collision boundary. Results: The magnetic field component orthogonal to the initial plasma flow direction is amplified to values that exceed those expected from the shock compression by over an order of magnitude. The forming shock is quasi-perpendicular due to this amplification, caused by a current sheet which develops in response to the differing deflection of the upstream electrons and ions incident on the magnetised shock transition layer. The electron deflection implies a charge separation of the upstream electrons and ions; the resulting electric field drags the electrons through the magnetic field, whereupon they acquire a relativistic mass comparable to that of the ions. We demonstrate how a magnetic field structure resembling the cross section of a flux tube grows self-consistently in the current sheet of the shock transition layer. Plasma filamentation develops behind the shock front, as well as signatures of orthogonal magnetic field striping, indicative of the filamentation instability. These magnetic fields convect away from the shock boundary and their energy density exceeds by far the

  14. Electron Weibel instability in relativistic counterstreaming plasmas with flow-aligned external magnetic fields

    Science.gov (United States)

    Grassi, A.; Grech, M.; Amiranoff, F.; Pegoraro, F.; Macchi, A.; Riconda, C.

    2017-02-01

    The Weibel instability driven by two symmetric counterstreaming relativistic electron plasmas, also referred to as current-filamentation instability, is studied in a constant and uniform external magnetic field aligned with the plasma flows. Both the linear and nonlinear stages of the instability are investigated using analytical modeling and particle-in-cell simulations. While previous studies have already described the stabilizing effect of the magnetic field, we show here that the saturation stage is only weakly affected. The different mechanisms responsible for the saturation are discussed in detail in the relativistic cold fluid framework considering a single unstable mode. The application of an external field leads to a slight increase of the saturation level for large wavelengths, while it does not affect the small wavelengths. Multimode and temperature effects are then investigated. While at high temperature the saturation level is independent of the external magnetic field, at low but finite temperature the competition between different modes in the presence of an external magnetic field leads to a saturation level lower with respect to the unmagnetized case.

  15. Entropy production for a relativistic simple fluid in a weak electromagnetic field

    Science.gov (United States)

    García-Perciante, A. L.; Sandoval-Villalbazo, A.; Brun-Battistini, D.

    2016-11-01

    Thermal dissipation in plasmas includes a variety of effects, most of them arising from the fact that these gases are usually composed of at least two species. In the case of a mild temperature single component charged fluid kinetic theory indicates that the temperature gradient is the only source of vector-type dissipation. However, if the temperature increases to a point in which the molecule's velocities approach the speed of light, electrothermal dissipation is possible even for the single component charged gas. The modification to the structure of the entropy production introduced by this effect is established in order to address the second law of thermodynamics for such a system. The entropy balance equation is obtained from the relativistic Boltzmann equation and the vector contribution to the entropy production is calculated in terms of the thermodynamic forces and the electromagnetic field using Chapman-Enskog's expansion. It is shown that the structure is consistent with the constitutive equation previously reported, in which a thermoelectric effect was found for a single component relativistic fluid. This effect does not have a non-relativistic counterpart and presents no ambiguity regarding the frame chosen as the comoving frame, which is an issue in the mixture case.

  16. Ultra-relativistic spinning particle and a rotating body in external fields

    CERN Document Server

    Deriglazov, Alexei A

    2015-01-01

    We use the vector model of spinning particle to analyze the influence of spin-field coupling on the particle's trajectory in ultra-relativistic regime. The Lagrangian with minimal spin-gravity interaction yields the equations equivalent to the Mathisson-Papapetrou-Tulczyjew-Dixon (MPTD) equations of a rotating body. We show that they have unsatisfactory behavior in the ultra-relativistic limit. In particular, three-dimensional acceleration of the particle increases with velocity and becomes infinite in the limit. The reason is that in the equation for trajectory emerges the term which can be thought as an effective metric generated by the minimal spin-gravity coupling. Therefore we examine the non-minimal interaction through the gravimagnetic moment $\\kappa$, and show that the theory with $\\kappa=1$ is free of the problems detected in MPTD-equations. Hence the non-minimally interacting theory seem more promising candidate for description of a relativistic rotating body. The Lagrangian for the particle in an a...

  17. Pressure of Degenerate and Relativistic electrons in a superhigh magnetic field

    CERN Document Server

    Gao, Zhi Fu; He, Peng Qiu; Jie, Du Yuan

    2013-01-01

    Based on our previous work, we deduce a general formula for pressure of degenerate and relativistic electrons,Pe, which is suitable for superhigh magnetic fields, discuss the quantization of Landau levels of electrons, and consider the quantum electrodynam-ic(QED) effects on the equations of states (EOSs) for different matter systems. The main conclusions are as follows:Pe is related to the magnetic field B, matter density ?, and electron fraction Ye ; the stronger the magnetic field, the higher the electron pressure becomes; the high electron pressure could be caused by high Fermi energy of electrons in a superhigh magnetic field; compared with a common radio pulsar, a magnetar could be a more compact oblate spheroid-like deformed neutron star due to the anisotropic total pressure; and an increase in the maximum mass of a magnetar is expected because of the positive contribution of the magnetic field energy to the EOS of the star.

  18. Excited State Dynamics of γ-Crotonolactone:Resonance Raman Spectroscopy and Complete Active Space†Self-consistent Field(CASSCF) Study%γ-巴豆酰内酯激发态动力学的共振拉曼光谱和完全活性空间自洽场(CASSCF)计算研究

    Institute of Scientific and Technical Information of China (English)

    欧阳冰; 薛佳丹; 郑旭明

    2015-01-01

    The structural dynamics and decay mechanisms of γ-crotonolactone in the light-absorbing S2 excited states were studied by resonance Raman spectroscopy and complete active space self-consistent field(CASSCF) computations. The electronic spectra assignments and the vibrational assignments were done on the basis of the density-functional theory computations and the results of corresponding spectra. The reso-nance Raman spectra at four excitation wavelength which covered A-band were obtained. CASSCF method was carried out to determine the minimal excitation energies and excited geometries of S1,min , S2,min , T1,min , T2,min , T 3,min , as well as some conical intersection points. The relation between the structures of excited state S2,min as well as internal conversion point CI(S2 / S1 ) and the intensity mode of resonance Raman spectra was studied. The efficiency of various intersystem crossing is evaluated on the basis of the El-Sayed’s rule, and two major decay channels from S2,FC to ground state S0 were proposed. One is the internal conversion channel and the other is the intersystem crossing channel.%采用共振拉曼光谱和完全活性空间自洽场(CASSCF)方法研究了γ-巴豆酰内酯的光吸收 S2态的结构动力学和衰变机制。采用含时密度泛函理论方法结合光谱实验确认了紫外光谱和振动光谱。获得了涵盖A-带吸收的4个激发波长下的共振拉曼光谱。用 CASSCF 计算得到了 S1,min , S2,min , T1,min , T2,min和 T3,min及其相关势能面交叉点的结构与能量。研究了 A-带共振拉曼光谱强度模式与 S2,min和 CI(S2/ S1)交叉点结构的关系。借助 El-Sayed 规则分析了各系间窜跃路径的效率,提出了γ-巴豆酰内酯从 S2,FC弛豫到基态 S0的2条主要路径:内转换路径和系间窜跃路径。

  19. Effects of Dzyaloshinsky–Moriya interaction on magnetism in nanodisks from a self-consistent approach

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Zhaosen, E-mail: liuzhsnj@yahoo.com [Nanjing University of Information Science and Technology, Department of Applied Physics (China); Ian, Hou, E-mail: houian@umac.mo [University of Macau, Institute of Applied Physics and Materials Engineering, FST (China)

    2016-01-15

    We give a theoretical study on the magnetic properties of monolayer nanodisks with both Heisenberg exchange and Dzyaloshinsky–Moriya (DM) interactions. In particular, we survey the magnetic effects caused by anisotropy, external magnetic field, and disk size when DM interaction is present by means of a new quantum simulation method facilitated by a self-consistent algorithm based on mean field theory. This computational approach finds that uniaxial anisotropy and transversal magnetic field enhance the net magnetization as well as increase the transition temperature of the vortical phase while preserving the chiralities of the swirly magnetic structures, whereas when the strength of DM interaction is sufficiently strong for a given disk size, magnetic domains appear within the circularly bounded region, which vanish and give in to a single vortex when a transversal magnetic field is applied. The latter confirms the magnetic skyrmions induced by the magnetic field as observed in the experiments.

  20. Ambient magnetic field amplification in shock fronts of relativistic jets: an application to GRB afterglows

    CERN Document Server

    da Silva, G Rocha; Kowal, G; Pino, E M de Gouveia Dal

    2014-01-01

    Strong downstream magnetic fields of order of $\\sim 1$G, with large correlation lengths, are believed to cause the large synchrotron emission at the afterglow phase of gamma ray bursts (GRBs). Despite of the recent theoretical efforts, models have failed to fully explain the amplification of the magnetic field, particularly in a matter dominated scenario. We revisit the problem by considering the synchrotron emission to occur at the expanding shock front of a weakly magnetized relativistic jet over a magnetized surrounding medium. Analytical estimates and a number of high resolution 2D relativistic magneto-hydrodynamical (RMHD) simulations are provided. Jet opening angles of $\\theta = 0^{\\circ} - 20^{\\circ}$, and ambient to jet density ratios of $10^{-4} - 10^2$ were considered. We found that most of the amplification is due to compression of the ambient magnetic field at the contact discontinuity between the reverse and forward shocks at the jet head, with substantial pile-up of the magnetic field lines as t...

  1. Magnetic Field Generation, Particle Energization and Radiation at Relativistic Shear Boundary Layers

    Science.gov (United States)

    Liang, Edison; Fu, Wen; Spisak, Jake; Boettcher, Markus

    2015-11-01

    Recent large scale Particle-in-Cell (PIC) simulations have demonstrated that in unmagnetized relativistic shear flows, strong transverse d.c. magnetic fields are generated and sustained by ion-dominated currents on the opposite sides of the shear interface. Instead of dissipating the shear flow free energy via turbulence formation and mixing as it is usually found in MHD simulations, the kinetic results show that the relativistic boundary layer stabilizes itself via the formation of a robust vacuum gap supported by a strong magnetic field, which effectively separates the opposing shear flows, as in a maglev train. Our new PIC simulations have extended the runs to many tens of light crossing times of the simulation box. Both the vacuum gap and supporting magnetic field remain intact. The electrons are energized to reach energy equipartition with the ions, with 10% of the total energy in electromagnetic fields. The dominant radiation mechanism is similar to that of a wiggler, due to oscillating electron orbits around the boundary layer.

  2. Pair Fluctuations in Ultra-small Fermi Systems within Self-Consistent RPA at Finite Temperature

    CERN Document Server

    Storozhenko, A; Dukelsky, J; Röpke, G; Vdovin, A I

    2003-01-01

    A self-consistent version of the Thermal Random Phase Approximation (TSCRPA) is developed within the Matsubara Green's Function (GF) formalism. The TSCRPA is applied to the many level pairing model. The normal phase of the system is considered. The TSCRPA results are compared with the exact ones calculated for the Grand Canonical Ensemble. Advantages of the TSCRPA over the Thermal Mean Field Approximation (TMFA) and the standard Thermal Random Phase Approximation (TRPA) are demonstrated. Results for correlation functions, excitation energies, single particle level densities, etc., as a function of temperature are presented.

  3. Self-consistent Kinetic Description of the Low-Pressure Solenoidal Inductively Coupled Argon Discharge

    Institute of Scientific and Technical Information of China (English)

    毛明; 王友年

    2005-01-01

    Using an one-dimensional slab model, we have studied the electron energy distribution, the anomalous skin effect, and power absorption in the solenoidal-inductively-coupled argon discharge under low pressures (≤1.33 Pa). The electron energy distribution function and rf electromagnetic field in the plasma are determined self-consistently by the linearized Bolztmann equation incorporating with the Maxwell equations. The numerical results show that, at low pressures, the electron energy distribution function exhibits a non-Maxwellian distribution with a long high-energy tail. The anomalous skin effect is greatly enhanced under low pressures and the negative power absorption is also obtained.

  4. Space-Time Quantization and Nonlocal Field Theory -Relativistic Second Quantization of Matrix Model

    CERN Document Server

    Tanaka, S

    2000-01-01

    We propose relativistic second quantization of matrix model of D particles in a general framework of nonlocal field theory based on Snyder-Yang's quantized space-time. Second-quantized nonlocal field is in general noncommutative with quantized space-time, but conjectured to become commutative with light cone time $X^+$. This conjecture enables us to find second-quantized Hamiltonian of D particle system and Heisenberg's equation of motion of second-quantized {\\bf D} field in close contact with Hamiltonian given in matrix model. We propose Hamilton's principle of Lorentz-invariant action of {\\bf D} field and investigate what conditions or approximations are needed to reproduce the above Heisenberg's equation given in light cone time. Both noncommutativities appearing in position coordinates of D particles in matrix model and in quantized space-time will be eventually unified through second quantization of matrix model.

  5. Observation of Self-Sustaining Relativistic Ionization Wave Launched by a Sheath Field

    Science.gov (United States)

    McCormick, M.; Arefiev, A. V.; Quevedo, H. J.; Bengtson, R. D.; Ditmire, T.

    2014-01-01

    We present experimental evidence supported by simulations of a relativistic ionization wave launched into a surrounding gas by the sheath field of a plasma filament with high energy electrons. Such a filament is created by irradiating a clustering gas jet with a short pulse laser (115 fs) at a peak intensity of 5×1017 W/cm2. We observe an ionization wave propagating radially through the gas for about 2 ps at 0.2-0.5 c after the laser has passed, doubling the initial radius of the filament. The gas is ionized by the sheath field, while the longevity of the wave is explained by a moving field structure that traps the high energy electrons near the boundary, maintaining a strong sheath field despite the significant expansion of the plasma.

  6. Observation of Self-Sustaining Relativistic Ionization Wave Launched by Sheath Field

    CERN Document Server

    McCormick, M W; Quevedo, H J; Bengtson, R D; Ditmire, T

    2013-01-01

    We present experimental evidence supported by simulations of a relativistic ionization wave launched into surrounding gas by the sheath field of a plasma filament with high energy electrons. Such filament is created by irradiating a clustering gas jet with a short pulse laser ($\\sim$115 fs) at a peak intensity of $5 \\times 10^{17}$ W/cm$^2$. We observe an ionization wave propagating radially through the gas for about 2 ps at 0.2-0.5 $c$ after the laser has passed, doubling the initial radius of the filament. The gas is ionized by the sheath field, while the longevity of the wave is explained by a moving field structure that traps the high energy electrons near the boundary, maintaining a strong sheath field despite the significant expansion of the plasma.

  7. Thermal photon production from gluon fusion induced by magnetic fields in relativistic heavy-ion collisions

    CERN Document Server

    Ayala, Alejandro; Dominguez, C A; Hernandez, L A

    2016-01-01

    We compute the production of thermal photons in relativistic heavy-ion collisions by gluon fusion in the presence of an intense magnetic field, and during the early stages of the reaction. This photon yield is an excess over calculations that do not consider magnetic field effects. We add this excess to recent hydrodynamic calculations that are close to describing the experimental transverse momentum distribution in RHIC and LHC. We then show that with reasonable values for the temperature, magnetic field strength, and strong coupling constant, our results provide a very good description of such excess. These results support the idea that the origin of at least some of the photon excess observed in heavy-ion experiments may arise from magnetic field induced processes.

  8. Relativistic Mechanics in Gravitational Fields Exterior to Rotating Homogeneous Mass Distributions within Spherical Geometry

    Directory of Open Access Journals (Sweden)

    Chifu E. N.

    2009-07-01

    Full Text Available General Relativistic metric tensors for gravitational fields exterior to homogeneous spherical mass distributions rotating with constant angular velocity about a fixed di- ameter are constructed. The coeffcients of affine connection for the gravitational field are used to derive equations of motion for test particles. The laws of conservation of energy and angular momentum are deduced using the generalized Lagrangian. The law of conservation of angular momentum is found to be equal to that in Schwarzschild’s gravitational field. The planetary equation of motion and the equation of motion for a photon in the vicinity of the rotating spherical mass distribution have rotational terms not found in Schwarzschild’s field.

  9. Refractive and relativistic effects on ITER low field side reflectometer design.

    Science.gov (United States)

    Wang, G; Rhodes, T L; Peebles, W A; Harvey, R W; Budny, R V

    2010-10-01

    The ITER low field side reflectometer faces some unique design challenges, among which are included the effect of relativistic electron temperatures and refraction of probing waves. This paper utilizes GENRAY, a 3D ray tracing code, to investigate these effects. Using a simulated ITER operating scenario, characteristics of the reflected millimeter waves after return to the launch plane are quantified as a function of a range of design parameters, including antenna height, antenna diameter, and antenna radial position. Results for edge/SOL measurement with both O- and X-mode polarizations using proposed antennas are reported.

  10. On the General Solution to Einstein's Vacuum Field and Its Implications for Relativistic Degeneracy

    Directory of Open Access Journals (Sweden)

    Crothers S. J.

    2005-04-01

    Full Text Available The general solution to Einstein’s vacuum field equations for the point-mass in all its configurations must be determined in such a way as to provide a means by which an infinite sequence of particular solutions can be readily constructed. It is from such a solution that the underlying geometry of Einstein’s universe can be rightly explored. I report here on the determination of the general solution and its consequences for the theoretical basis of relativistic degeneracy, i.e. gravitational collapse and the black hole.

  11. Shell evolution at N=20 in the constrained relativistic mean field approach

    Institute of Scientific and Technical Information of China (English)

    2008-01-01

    The shell evolution at N = 20, a disappearing neutron magic number observed experimentally in very neutron-rich nuclides, is investigated in the constrained relativistic mean field (RMF) theory. The trend of the shell closure observed experimentally towards the neutron drip-line can be reproduced. The predicted two-neutron separation energies, neutron shell gap energies and deformation parameters of ground states are shown as well. These results are compared with the recent Hartree-Fock-Bogliubov (HFB-14) model and the available experimental data. The perspective towards a better understanding of the shell evolution is discussed.

  12. Relativistic hydrodynamics from quantum field theory on the basis of the generalized Gibbs ensemble method

    CERN Document Server

    Hayata, Tomoya; Hongo, Masaru; Noumi, Toshifumi

    2015-01-01

    We derive relativistic hydrodynamics from quantum field theories by assuming that the density operator is given by a local Gibbs distribution at initial time. We decompose the energy-momentum tensor and particle current into nondissipative and dissipative parts, and analyze their time-evolution in detail. Performing the path-integral formulation of the local Gibbs distribution, we microscopically derive the generating functional for the nondissipative hydrodynamics. We also construct a basis to study dissipative corrections. In particular, we derive the first-order dissipative hydrodynamic equations without choice of frame such as the Landau-Lifshitz or Eckart frame.

  13. Fission Barrier for 240Pu in the Quadrupole Constrained Relativistic Mean Field Approach

    Institute of Scientific and Technical Information of China (English)

    L(U) Hong-Feng; GENG Li-Sheng; MENG Jie

    2006-01-01

    @@ The fission barrier for 240Pu is investigated beyond the second saddle point in the potential energy surface by the constrained relativistic mean field method with the newly proposed parameter set PK1. The microscopic correction for the centre-of-mass motion is essential to provide the correct potential energy surface. The shell effects that stabilize the nuclei against the fission is also investigated by the Strutinsky method. The shapes for the ground state, fission isomer and saddle-points, etc, are studied in detail.

  14. Pasta phases in neutron star studied with extended relativistic mean field models

    CERN Document Server

    Gupta, Neha

    2013-01-01

    To explain several properties of finite nuclei, infinite matter, and neutron stars in a unified way within the relativistic mean field models, it is important to extend them either with higher order couplings or with density-dependent couplings. These extensions are known to have strong impact in the high-density regime. Here we explore their role on the equation of state at densities lower than the saturation density of finite nuclei which govern the phase transitions associated with pasta structures in the crust of neutron stars.

  15. Numerical solutions of general-relativistic field equations for rapidly rotating neutron stars

    Institute of Scientific and Technical Information of China (English)

    吴雪君; 须重明

    1997-01-01

    Stationary axial symmetric equilibrium configurations rapidly rotating with uniform angular velocity in the framework of genera! relativity are considered. Sequences of models are numerically computed by means of a computer code that solves the full Einstein equations exactly. This code employs Neugebauer’s minimal surface formalism, where the field equations are equivalent to two-dimensional minimal surface equations for 4 metric potentials. The calculations are based upon 10 different equations of state. Results of various structures of neutron stars and the rotational effects on stellar structures and properties are reported. Finally some limits to equations of state of neutron stars and the stability for rapidly rotating relativistic neutron stars are discussed.

  16. Ground state properties of La isotopes in reflection asymmetric relativistic mean field theory

    Institute of Scientific and Technical Information of China (English)

    2009-01-01

    The ground state properties of La isotopes are investigated with the reflection asymmetric relativistic mean field(RAS-RMF) model.The calculation results of binding energies and the quadrupole moments are in good agreements with the experiment.The calculation results indicate the change of the quadrupole deformation with the nuclear mass number.The "kink" on the isotope shifts is observed at A = 139 where the neutron number is the magic number N = 82.It is also found that the octupole deformations may exist in the La isotopes with mass number A ~ 145-155.

  17. Ground state properties of La isotopes in reflection asymmetric relativistic mean field theory

    Institute of Scientific and Technical Information of China (English)

    WANG Nan; GUO Lu

    2009-01-01

    The ground state properties of La isotopes are investigated with the reflection asymmetric relativistic mean field (RAS-RMF) model.The calculation results of binding energies and the quadrupole moments are in good agreements with the experiment.The calculation results indicate the change of the quadrupole deformation with the nuclear mass number.The "kink" on the isotope shifts is observed at A=139 where the neutron number is the magic number N=82.It is also found that the octupole deformations may exist in the La isotopes with mass number A~ 145-155.

  18. Tidal deformability of neutron and hyperon star with relativistic mean field equations of state

    CERN Document Server

    Kumar, Bharat; Patra, S K

    2016-01-01

    We systematically study the tidal deformability for neutron and hyperon stars using relativistic mean field (RMF) equations of state (EOSs). The tidal effect plays an important role during the early part of the evolution of compact binaries. Although, the deformability associated with the EOSs has a small correction, it gives a clean gravitational wave signature in binary inspiral. These are characterized by various love numbers kl (l=2, 3, 4), that depend on the EOS of a star for a given mass and radius. The tidal effect of star could be efficiently measured through advanced LIGO detector from the final stages of inspiraling binary neutron star (BNS) merger.

  19. Proton and neutron skins of light nuclei within the Relativistic Mean Field theory

    CERN Document Server

    Geng, L S; Ozawa, A; Meng, J

    2004-01-01

    The Relativistic Mean Field (RMF) theory is applied to the analysis of ground-state properties of Ne, Na, Cl and Ar isotopes. In particular, we study the recently established proton skin in Ar isotopes and neutron skin in Na isotopes as a function of the difference between the proton and the neutron separation energy. We take the TMA effective interaction in the RMF Lagrangian, and describe pairing correlation by the density-independent delta-function interaction. We calculate single neutron and proton separation energies, quadrupole deformations, nuclear matter radii, and differences in proton radii and neutron radii, and compare these results with the recent experimental data.

  20. Nuclear relativistic Hartree-Fock calculations including pions interacting with a scalar field

    Energy Technology Data Exchange (ETDEWEB)

    Marcos, S.; Lopez-Quelle, M.; Niembro, R.; Savushkin, L. N. [Departamento de Fisica Moderna, Universidad de Cantabria, Santander (Spain); Departamento de Fisica Aplicada, Universidad de Cantabria, Santander (Spain); Departamento de Fisica Moderna, Universidad de Cantabria, Santander (Spain); Department of Physics, St. Petersburg University for Telecommunications, St. Petersburg (Russian Federation)

    2012-10-20

    The effect of pions on the nuclear shell structure is analyzed in a relativistic Hartree-Fock approximation (RHFA). The Lagrangian includes, in particular, a mixture of {pi}N pseudoscalar (PS) and pseudovector (PV) couplings, self-interactions of the scalar field {sigma} and a {sigma} - {pi} interaction that dresses pions with an effective mass (m*{sub {pi}}). It is found that an increase of m*{sub {pi}} strongly reduces the unrealistic effect of pions, keeping roughly unchanged their contribution to the total binding energy.

  1. Tidal deformability of neutron and hyperon stars within relativistic mean field equations of state

    Science.gov (United States)

    Kumar, Bharat; Biswal, S. K.; Patra, S. K.

    2017-01-01

    We systematically study the tidal deformability for neutron and hyperon stars using relativistic mean field equations of state (EOSs). The tidal effect plays an important role during the early part of the evolution of compact binaries. Although, the deformability associated with the EOSs has a small correction, it gives a clean gravitational wave signature in binary inspiral. These are characterized by various Love numbers kl(l =2 ,3 ,4 ), that depend on the EOS of a star for a given mass and radius. The tidal effect of star could be efficiently measured through an advanced LIGO detector from the final stages of an inspiraling binary neutron star merger.

  2. Shell-model-like Approach (SLAP) for the Nuclear Properties in Relativistic Mean field Theory

    Institute of Scientific and Technical Information of China (English)

    MENG Jie; GUO Jian-you; LIU Lang; ZHANG Shuang-quan

    2006-01-01

    A Shell-model-like approach suggested to treat the pairing correlations in relativistic mean field theory is introduced,in which the occupancies thus obtained have been iterated back into the densities.The formalism and numerical techniques are given in detail.As examples,the ground state properties and low-lying excited states for Ne isotopes are studied.The results thus obtained are compared with the data available.The binding energies,the odd-even staggering,as well as the tendency for the change of the shapes in Ne isotopes are correctly reproduced.

  3. Velocity operator and velocity field for spinning particles in (non-relativistic) quantum mechanics

    Energy Technology Data Exchange (ETDEWEB)

    Recami, E. [Bergamo Univ. (Italy). Facolta` di Ingegneria]|[INFN, Milan (Italy)]|[Campinas State Univ., SP (Brazil). Dept. of Applied Math.; Salesi, G. [Catania Univ. (Italy). Dip. di Fisica

    1995-06-01

    Starting from the formal expressions of the hydrodynamical (or local) quantities employed in the applications of Clifford Algebras to quantum mechanics, the paper introduces - in terms of the ordinary tensorial framework - a new definition for the field of a generic quantity. By translating from Clifford into tensor algebra, a new (non-relativistic) velocity operator for a spin 1/2 particle is also proposed. This operator is the sum of the ordinary part p/m describing the mean motion (the motion of the center-of-mass), and of a second part associated with the so-called Zitterbewegung, which is the spin internal motion observed in the center-of- mass frame. This spin component of the velocity operator is non-zero not only in the Pauli theoretical framework, i.e. in presence of external magnetic fields and spin precession, but also in the Schroedinger case, when the wave-function is a spin eigenstate. In the latter case, one gets a decomposition of the velocity field for the Madelueng fluid into two distinct parts: which the constitutes the non-relativistic analogue of the Gordon decomposition for the Dirac current.

  4. Certified randomness from a two-level system in a relativistic quantum field

    Science.gov (United States)

    Thinh, Le Phuc; Bancal, Jean-Daniel; Martín-Martínez, Eduardo

    2016-08-01

    Randomness is an indispensable resource in modern science and information technology. Fortunately, an experimentally simple procedure exists to generate randomness with well-characterized devices: measuring a quantum system in a basis complementary to its preparation. Towards realizing this goal one may consider using atoms or superconducting qubits, promising candidates for quantum information processing. However, their unavoidable interaction with the electromagnetic field affects their dynamics. At large time scales, this can result in decoherence. Smaller time scales in principle avoid this problem, but may not be well analyzed under the usual rotating wave and single mode approximation (RWA and SMA) which break the relativistic nature of quantum field theory. Here, we use a fully relativistic analysis to quantify the information that an adversary with access to the field could get on the result of an atomic measurement. Surprisingly, we find that the adversary's guessing probability is not minimized for atoms initially prepared in the ground state (an intuition derived from the RWA and SMA model).

  5. Non-relativistic correspondence of Dirac equation with external electromagnetic field and space-time torsion

    Energy Technology Data Exchange (ETDEWEB)

    Goncalves, Bruno; Dias Junior, Mario Marcio [Instituto Federal de Educacacao, Ciencia e Tecnologia Sudeste de Minas Gerais, Juiz de Fora, MG (Brazil)

    2013-07-01

    Full text: The discussion of experimental manifestations of torsion at low energies is mainly related to the torsion-spin interaction. In this respect the behavior of Dirac field and the spinning particle in an external torsion field deserves and received very special attention. In this work, we consider the combined action of torsion and magnetic field on the massive spinor field. In this case, the Dirac equation is not straightforward solved. We suppose that the spinor has two components. The equations have mixed terms between the two components. The electromagnetic field is introduced in the action by the usual gauge transformation. The torsion field is described by the field S{sub μ}. The main purpose of the work is to get an explicit form to the equation of motion that shows the possible interactions between the external fields and the spinor in a Hamiltonian that is independent to each component. We consider that S{sub 0} is constant and is the unique non-vanishing term of S{sub μ}. This simplification is taken just to simplify the algebra, as our main point is not to describe the torsion field itself. In order to get physical analysis of the problem, we consider the non-relativistic approximation. The final result is a Hamiltonian that describes a half spin field in the presence of electromagnetic and torsion external fields. (author)

  6. Pion production via proton synchrotron radiation in strong magnetic fields in relativistic field theory: Scaling relations and angular distributions

    Science.gov (United States)

    Maruyama, Tomoyuki; Cheoun, Myung-Ki; Kajino, Toshitaka; Mathews, Grant J.

    2016-06-01

    We study pion production by proton synchrotron radiation in the presence of a strong magnetic field when the Landau numbers of the initial and final protons are ni,f ∼104-105. We find in our relativistic field theory calculations that the pion decay width depends only on the field strength parameter which previously was only conjectured based upon semi-classical arguments. Moreover, we also find new results that the decay width satisfies a robust scaling relation, and that the polar angular distribution of emitted pion momenta is very narrow and can be easily obtained. This scaling implies that one can infer the decay width in more realistic magnetic fields of 1015 G, where ni,f ∼1012-1013, from the results for ni,f ∼104-105. The resultant pion intensity and angular distributions for realistic magnetic field strengths are presented and their physical implications discussed.

  7. Equations of Electromagnetic Self-Consistency in a Plasma

    Institute of Scientific and Technical Information of China (English)

    Evangelos Chaliasos

    2003-01-01

    The set of equations governing a system consisting of an electromagnetic field plus charges in it is obtainedby varying the appropriate action. It is not assumed that the currents are given, which in fact leads to the Maxwellequations governing the fields. Nor is it assumed that the fields are given, which in fact would lead to the determinationof the motions of the charges (the currents) through the Lorentz force. On the contrary, currents and fields are left freeto interplay, and they can be found simultaneously from the equations obtained.

  8. Neutron Stars in Relativistic Mean Field Theory with Isovector Scalar Meson

    CERN Document Server

    Kubis, S; Stachniewicz, S

    1998-01-01

    We study the equation of state of beta-stable dense matter and models of neutron stars in the relativistic mean field theory with the isovector scalar mean field corresponding to the delta-meson [a_0(980)]. A range of values of the delta-meson coupling compatible with the Bonn potentials is explored. Parameters of the model in the isovector sector are constrained to fit the nuclear symmetry energy, E_s=30 MeV. We find that the quantity most sensitive to the delta-meson coupling is the proton fraction of neutron star matter. It increases significantly in the presence of the delta-field. The energy per baryon also increases but the effect is smaller. The equation of state becomes slightly stiffer and the maximum neutron star mass increases for stronger delta-meson coupling.

  9. Relativistic heavy ion collisions with realistic non-equilibrium mean fields

    CERN Document Server

    Fuchs, C; Wolter, H H

    1996-01-01

    We study the influence of non-equilibrium phase space effects on the dynamics of heavy ion reactions within the relativistic BUU approach. We use realistic Dirac-Brueckner-Hartree-Fock (DBHF) mean fields determined for two-Fermi-ellipsoid configurations, i.e. for colliding nuclear matter, in a local phase space configuration approximation (LCA). We compare to DBHF mean fields in the local density approximation (LDA) and to the non-linear Walecka model. The results are further compared to flow data of the reaction Au on Au at 400 MeV per nucleon measured by the FOPI collaboration. We find that the DBHF fields reproduce the experiment if the configuration dependence is taken into account. This has also implications on the determination of the equation of state from heavy ion collisions.

  10. Transverse conductivity of a relativistic plasma in oblique electric and magnetic fields

    Science.gov (United States)

    Melia, Fulvio; Fatuzzo, Marco

    1991-01-01

    Resistive tearing in a primary candidate for flares occurring in stressed magnetic fields. Its possible application to the strongly magnetized environments (Hz about 10 to the 12th G) near the surface of neutron stars, particularly as a mechanism for generating the plasma heating and particle acceleration leading to gamma-ray bursts, has motivated a quantum treatment of this process, which requires knowledge of the electrical conductivity sigma of a relativistic gas in a new domain (i.e., that of a low-density n/e/) plasma in oblique electric and magnetic fields. This paper discusses the mathematical formalism for calculating sigma and present numerical results for a wide range of parameter values. The results indicate that sigma depends very strongly on both the applied electric and magnetic fields.

  11. Pedagogical systematic derivation of Noether point symmetries in special relativistic field theories and extended gravity cosmology

    Science.gov (United States)

    Haas, Fernando

    2016-11-01

    A didactic and systematic derivation of Noether point symmetries and conserved currents is put forward in special relativistic field theories, without a priori assumptions about the transformation laws. Given the Lagrangian density, the invariance condition develops as a set of partial differential equations determining the symmetry transformation. The solution is provided in the case of real scalar, complex scalar, free electromagnetic, and charged electromagnetic fields. Besides the usual conservation laws, a less popular symmetry is analyzed: the symmetry associated with the linear superposition of solutions, whenever applicable. The role of gauge invariance is emphasized. The case of the charged scalar particle under external electromagnetic fields is considered, and the accompanying Noether point symmetries determined. Noether point symmetries for a dynamical system in extended gravity cosmology are also deduced.

  12. Systematic Derivation of Noether Point Symmetries in Special Relativistic Field Theories

    CERN Document Server

    Haas, Fernando

    2016-01-01

    A didactic and systematic derivation of Noether point symmetries and conserved currents is put forward in special relativistic field theories, without a priori assumptions about the transformation laws. Given the Lagrangian density, the invariance condition develops as a set of partial differential equations determining the symmetry transformation. The solution is provided in the case of real scalar, complex scalar, free electromagnetic, and charged electromagnetic fields. Besides the usual conservation laws, a less popular symmetry is analyzed: the symmetry associated with the linear superposition of solutions, whenever applicable. The role of gauge invariance is emphasized. The case of the charged scalar particle under external electromagnetic fields is considered, and the accompanying Noether point symmetries determined.

  13. Microwave air plasmas in capillaries at low pressure I. Self-consistent modeling

    Science.gov (United States)

    Coche, P.; Guerra, V.; Alves, L. L.

    2016-06-01

    This work presents the self-consistent modeling of micro-plasmas generated in dry air using microwaves (2.45 GHz excitation frequency), within capillaries (model couples the system of rate balance equations for the most relevant neutral and charged species of the plasma to the homogeneous electron Boltzmann equation. The maintenance electric field is self-consistently calculated adopting a transport theory for low to intermediate pressures, taking into account the presence of O- ions in addition to several positive ions, the dominant species being O{}2+ , NO+ and O+ . The low-pressure small-radius conditions considered yield very-intense reduced electric fields (˜600-1500 Td), coherent with species losses controlled by transport and wall recombination, and kinetic mechanisms strongly dependent on electron-impact collisions. The charged-particle transport losses are strongly influenced by the presence of the negative ion, despite its low-density (˜10% of the electron density). For electron densities in the range (1-≤ft. 4\\right)× {{10}12} cm-3, the system exhibits high dissociation degrees for O2 (˜20-70%, depending on the working conditions, in contrast with the  ˜0.1% dissociation obtained for N2), a high concentration of O2(a) (˜1014 cm-3) and NO(X) (5× {{10}14} cm-3) and low ozone production (<{{10}-3}% ).

  14. A self-consistent picture of Jupiter's nightside magnetosphere

    Energy Technology Data Exchange (ETDEWEB)

    Zimbardo, G. (Scuola Normale Superiore, Pisa (Italy))

    1989-07-01

    A self-consistent axisymmetric steady model of Jupiter's nightside magnetosphere is presented. Magnetospheric currents are assumed to be restricted to a thin equatorial disc and to magnetopause current sheets. The plasma velocity is assumed to be purely toroidal, and the magnetic field is assumed to be purely poloidal. Data from the Voyager missions are used as input for the solution of the equation determining the self-consistent equilibrium magnetic structure. Several numerical computations are performed, varying parameters such as the hot plasma composition and the current disc cutoff radius. The author finds that, with sufficiently large discs, the magnetic configuration has an X line and an O line. The X line is located between 37 and 45 Jovian radii, depending on the values chosen for the relevant parameters, while the position of the O line is less well determined. Excellent agreement between the magnetic field data in the tail and the results of the model is found. When the actual, nonaxisymmetric magnetosphere is considered, equilibrium with a purely azimuthal velocity is not possible beyond the X line, and an ordered tailward motion must develop. This could be identified either with the magnetospheric wind observed by the Voyager satellites or with the possible formation of plasmoids in the Jovian magnetosphere.

  15. Formulation of a self-consistent model for quantum well pin solar cells

    Science.gov (United States)

    Ramey, S.; Khoie, R.

    1997-04-01

    A self-consistent numerical simulation model for a pin single-cell solar cell is formulated. The solar cell device consists of a p-AlGaAs region, an intrinsic i-AlGaAs/GaAs region with several quantum wells, and a n-AlGaAs region. Our simulator solves a field-dependent Schrödinger equation self-consistently with Poisson and Drift-Diffusion equations. The emphasis is given to the study of the capture of electrons by the quantum wells, the escape of electrons from the quantum wells, and the absorption and recombination within the quantum wells. We believe this would be the first such comprehensive model ever reported. The field-dependent Schrödinger equation is solved using the transfer matrix method. The eigenfunctions and eigenenergies obtained are used to calculate the escape rate of electrons from the quantum wells, and the non-radiative recombination rates of electrons at the boundaries of the quantum wells. These rates together with the capture rates of electrons by the quantum wells are then used in a self-consistent numerical Poisson-Drift-Diffusion solver. The resulting field profiles are then used in the field-dependent Schrödinger solver, and the iteration process is repeated until convergence is reached. In a p-AlGaAs i-AlGaAs/GaAs n-AlGaAs cell with aluminum mole fraction of 0.3, with one 100 Å-wide 284 meV-deep quantum well, the eigenenergies with zero field are 36meV, 136meV, and 267meV, for the first, second and third subbands, respectively. With an electric field of 50 kV/cm, the eigenenergies are shifted to 58meV, 160meV, and 282meV, respectively. With these eigenenergies, the thermionic escape time of electrons from the GaAs Γ-valley, varies from 220 pS to 90 pS for electric fields ranging from 10 to 50 kV/cm. These preliminary results are in good agreement with those reported by other researchers.

  16. Relativistic ponderomotive Hamiltonian of a Dirac particle in a vacuum laser field

    Science.gov (United States)

    Ruiz, D. E.; Ellison, C. L.; Dodin, I. Y.

    2015-12-01

    We report a point-particle ponderomotive model of a Dirac electron oscillating in a high-frequency field. Starting from the Dirac Lagrangian density, we derive a reduced phase-space Lagrangian that describes the relativistic time-averaged dynamics of such a particle in a geometrical-optics laser pulse propagating in vacuum. The pulse is allowed to have an arbitrarily large amplitude provided that radiation damping and pair production are negligible. The model captures the Bargmann-Michel-Telegdi (BMT) spin dynamics, the Stern-Gerlach spin-orbital coupling, the conventional ponderomotive forces, and the interaction with large-scale background fields (if any). Agreement with the BMT spin precession equation is shown numerically. The commonly known theory in which ponderomotive effects are incorporated in the particle effective mass is reproduced as a special case when the spin-orbital coupling is negligible. This model could be useful for studying laser-plasma interactions in relativistic spin-1 /2 plasmas.

  17. Relativistic many-body theory a new field-theoretical approach

    CERN Document Server

    Lindgren, Ingvar

    2016-01-01

    This revised second edition of the author’s classic text offers readers a comprehensively updated review of relativistic atomic many-body theory, covering the many developments in the field since the publication of the original title.  In particular, a new final section extends the scope to cover the evaluation of QED effects for dynamical processes. The treatment of the book is based upon quantum-field theory, and demonstrates that when the procedure is carried to all orders of perturbation theory, two-particle systems are fully compatible with the relativistically covariant Bethe-Salpeter equation. This procedure can be applied to arbitrary open-shell systems, in analogy with the standard many-body theory, and it is also applicable to systems with more than two particles. Presently existing theoretical procedures for treating atomic systems are, in several cases, insufficient to explain the accurate experimental data recently obtained, particularly for highly charged ions. The main text is divided into...

  18. Description of Drip-Line Nuclei within Relativistic Mean-Field Plus BCS Approach

    CERN Document Server

    Yadav, H L; Toki, H

    2004-01-01

    Recently it has been demonstrated, considering Ni and Ca isotopes as prototypes, that the relativistic mean-field plus BCS (RMF+BCS) approach wherein the single particle continuum corresponding to the RMF is replaced by a set of discrete positive energy states for the calculation of pairing energy provides a good approximation to the full relativistic Hartree-Bogoliubov (RHB) description of the ground state properties of the drip-line neutron rich nuclei. The applicability of RMF+BCS is essentially due to the fact that the main contribution to the pairing correlations is provided by the low-lying resonant states. General validity of this approach is demonstrated by the detailed calculations for the ground state properties of the chains of isotopes of O, Ca, Ni, Zr, Sn and Pb nuclei. The TMA and NL-SH force parameter sets have been used for the effective mean-field Lagrangian. Comprehensive results for the two neutron separation energy, rms radii, single particle pairing gaps and pairing energies etc. are pres...

  19. A full, self-consistent, treatment of thermal wind balance on oblate fluid planets

    CERN Document Server

    Galanti, Eli; Tziperman, Eli

    2016-01-01

    The nature of the flow below the cloud level on Jupiter and Saturn is still unknown. Relating the flow on these planets to perturbations in their density field is key to the analysis of the gravity measurements expected from both the Juno (Jupiter) and Cassini (Saturn) spacecrafts during 2016-17. Both missions will provide latitude-dependent gravity fields, which in principle could be inverted to calculate the vertical structure of the observed cloud-level zonal flow on these planets. Theories to date connecting the gravity field and the flow structure have been limited to potential theories under a barotropic assumption, or estimates based on thermal wind balance that allow analyzing baroclinic wind structures, but have made simplifying assumptions. Those include the effects of the deviations from spherical symmetry, the centrifugal force due to density perturbations, and self-gravitational effects of the density perturbations. Recent studies attempted to include some effects but not in a self-consistent man...

  20. Current-voltage and kinetic energy flux relations for relativistic field-aligned acceleration of auroral electrons

    Directory of Open Access Journals (Sweden)

    S. W. H. Cowley

    2006-03-01

    Full Text Available Recent spectroscopic observations of Jupiter's "main oval" auroras indicate that the primary auroral electron beam is routinely accelerated to energies of ~100 keV, and sometimes to several hundred keV, thus approaching the relativistic regime. This suggests the need to re-examine the classic non-relativistic theory of auroral electron acceleration by field-aligned electric fields first derived by Knight (1973, and to extend it to cover relativistic situations. In this paper we examine this problem for the case in which the source population is an isotropic Maxwellian, as also assumed by Knight, and derive exact analytic expressions for the field-aligned current density (number flux and kinetic energy flux of the accelerated population, for arbitrary initial electron temperature, acceleration potential, and field strength beneath the acceleration region. We examine the limiting behaviours of these expressions, their regimes of validity, and their implications for auroral acceleration in planetary magnetospheres (and like astrophysical systems. In particular, we show that for relativistic accelerating potentials, the current density increases as the square of the minimum potential, rather than linearly as in the non-relativistic regime, while the kinetic energy flux then increases as the cube of the potential, rather than as the square.

  1. Preliminary Electric Field Results From A Multiple Balloon Campaign to Study Relativistic Electron Loss

    Science.gov (United States)

    Bering, E. A.; Kokorowski, M.; Holzworth, R. H.; Sample, J. G.; McCarthy, M. P.; Smith, D. M.; Parks, G. K.; Millan, R. M.; Woodger, L.; Reddell, B. D.; Lay, E.; Bale, S. D.; Pulupa, M.; O'Brien, T. P.; Blake, J. B.; Lin, R. P.; Moraal, H.; Stoker, P.; Hughes, A. R.; Collier, A. B.

    2005-05-01

    The MINIS balloon campaign was successfully conducted in January 2005 to investigate relativistic electron loss mechanisms. Quantifying and understanding losses is an integral part of understanding the variability of relativistic electrons in the radiation belts. Balloon-based experiments directly measure precipitation and thus provide a method for quantifying losses, while the nearly stationary platform allows for the separation of temporal and spatial variations. A new class of precipitation event, characterized by extremely hard spectra, short durations, and complex temporal structure, occurring in the evening to midnight sector, was discovered by the INTERBOA balloon in 1996 and studied further by the MAXIS balloon in 2000. The MINIS campaign provided the first opportunities for multi-point measurements of electron precipitation up to MeV energies, including simultaneous measurements at different longitudes and at near-conjugate locations. Two balloons, each carrying an X-ray spectrometer for measuring the bremsstrahlung produced as electrons precipitate into the atmosphere, were launched from Churchill, Manitoba at 0850 UT on 21 January 2005 and 0140 UT on 25 January 2005. Four balloons, each carrying an X-ray spectrometer, a Z-axis search coil magnetometer, and a 3-axis electric field instrument providing DC electric field and VLF measurements in 3 frequency bands, were launched from the South African Antarctic Station (SANAE IV). The Southern launches took place at 1400 UT on 17 January, 1309 UT on 19 January, 2115 UT on 20 January, and 0950 UT on 24 January 2005. In this paper, we present the preliminary results from the MINIS South electric field instrumentation. We have good DC and VLF electric field data from all payloads, and the payload rotation mechanism worked in all four as well. The campaign began with two large solar flares. In the post-flare environment, some very magnetospherically active periods are included in our data, with strong and

  2. Effect of Self-Magnetic Fields on the Nonlinear Dynamics of Relativistic Electron Beam with Virtual Cathode

    CERN Document Server

    Hramov, A E; Koronovskii, A A; Filatova, A E; 10.1063/1.4765062

    2013-01-01

    The report is devoted to the results of the numerical study of the virtual cathode formation conditions in the relativistic electron beam under the influence of the self-magnetic and external axial magnetic fields. The azimuthal instability of the relativistic electron beam leading to the formation of the vortex electron structure in the system was found out. This instability is determined by the influence of the self-magnetic fields of the relativistic electron beam and it leads to the decrease of the critical value of the electron beam current (current when the non-stationary virtual cathode is formed in the drift space). The typical dependencies of the critical current on the external uniform magnetic field value were discovered. The effect of the beam thickness on the virtual cathode formation conditions was also analyzed.

  3. Causality and self-consistency in classical electrodynamics

    CERN Document Server

    De Souza, M M

    1996-01-01

    We present a pedagogical review of old inconsistencies of Classical Electrodynamics and of some new ideas that solve them. Problems with the electron equation of motion and with the non-integrable singularity of its self-field energy tensor are well known. They are consequences, we show, of neglecting terms that are null off the charge world-line but that give a non null contribution on its world-line. The electron self-field energy tensor is integrable without the use of any kind of renormalization; there is no causality violation and no conflict with energy conservation in the electron equation of motion, when its meaning is properly considered.

  4. One-hundred-three compound band-structure benchmark of post-self-consistent spin-orbit coupling treatments in density functional theory

    Science.gov (United States)

    Huhn, William P.; Blum, Volker

    2017-08-01

    We quantify the accuracy of different non-self-consistent and self-consistent spin-orbit coupling (SOC) treatments in Kohn-Sham and hybrid density functional theory by providing a band-structure benchmark set for the valence and low-lying conduction energy bands of 103 inorganic compounds, covering chemical elements up to polonium. Reference energy band structures for the PBE density functional are obtained using the full-potential (linearized) augmented plane wave code wien2k, employing its self-consistent treatment of SOC including Dirac-type p1 /2 orbitals in the basis set. We use this benchmark set to benchmark a computationally simpler, non-self-consistent all-electron treatment of SOC based on scalar-relativistic orbitals and numeric atom-centered orbital basis functions. For elements up to Z ≈50 , both treatments agree virtually exactly. For the heaviest elements considered (Tl, Pb, Bi, Po), the band-structure changes due to SOC are captured with a relative deviation of 11% or less. For different density functionals (PBE versus the hybrid HSE06), we show that the effect of spin-orbit coupling is usually similar but can be dissimilar if the qualitative features of the predicted underlying scalar-relativistic band structures do not agree. All band structures considered in this work are available online via the NOMAD repository to aid in future benchmark studies and methods development.

  5. Self-consistent Models of Strong Interaction with Chiral Symmetry

    Science.gov (United States)

    Nambu, Y.; Pascual, P.

    1963-04-01

    Some simple models of (renormalizable) meson-nucleon interaction are examined in which the nucleon mass is entirely due to interaction and the chiral ( gamma {sub 5}) symmetry is "broken'' to become a hidden symmetry. It is found that such a scheme is possible provided that a vector meson is introduced as an elementary field. (auth)

  6. Three-dimensional angular momentum projection in relativistic mean-field theory

    CERN Document Server

    Yao, J M; Ring, P; Arteaga, D Pena

    2009-01-01

    Based on a relativistic mean-field theory with an effective point coupling between the nucleons, three-dimensional angular momentum projection is implemented for the first time to project out states with designed angular momentum from deformed intrinsic states generated by triaxial quadrupole constraints. The same effective parameter set PC-F1 of the effective interaction is used for deriving the mean field and the collective Hamiltonian. Pairing correlations are taken into account by the BCS method using both monopole forces and zero range d-forces with strength parameters adjusted to experimental even-odd mass differences. The method is applied successfully to the isotopes 24Mg, 30Mg, and 32Mg.

  7. Relativistic ponderomotive Hamiltonian of a Dirac particle in a vacuum laser field

    CERN Document Server

    Ruiz, D E; Dodin, I Y

    2015-01-01

    We report a point-particle ponderomotive model of a Dirac electron oscillating in a high-frequency field. Starting from the Dirac Lagrangian density, we derive a reduced phase-space Lagrangian that describes the relativistic time-averaged dynamics of such a particle in a geometrical optics laser pulse propagating in vacuum. The pulse is allowed to have an arbitrarily large amplitude (provided radiation damping and pair production are negligible) and a wavelength comparable to the particle de Broglie wavelength. The model captures the Bargmann-Michel-Telegdi (BMT) spin dynamics, the Stern-Gerlach spin-orbital coupling, the conventional ponderomotive forces, and the interaction with large-scale background fields. Agreement with the BMT spin precesison equation is shown numerically. The commonly known theory, in which ponderomotive effects are incorporated in the particle effective mass, is reproduced as a special case when the spin-orbital coupling is negligible. This model could be useful for studying laser-pl...

  8. On the Infrared Problem for the Dressed Non-Relativistic Electron in a Magnetic Field

    CERN Document Server

    Amour, Laurent; Grebert, Benoit; Guillot, Jean-Claude

    2008-01-01

    We consider a non-relativistic electron interacting with a classical magnetic field pointing along the $x_3$-axis and with a quantized electromagnetic field. The system is translation invariant in the $x_3$-direction and we consider the reduced Hamiltonian $H(P_3)$ associated with the total momentum $P_3$ along the $x_3$-axis. For a fixed momentum $P_3$ sufficiently small, we prove that $H(P_3)$ has a ground state in the Fock representation if and only if $E'(P_3)=0$, where $P_3 \\mapsto E'(P_3)$ is the derivative of the map $P_3 \\mapsto E(P_3) = \\inf \\sigma (H(P_3))$. If $E'(P_3) \

  9. Quasi locality of the GGE in interacting-to-free quenches in relativistic field theories

    CERN Document Server

    Bastianello, Alvise

    2016-01-01

    We study the quench dynamics in continuous relativistic quantum field theory, more specifically the locality properties of the large time stationary state. After a quantum quench in a one-dimensional integrable model, the expectation values of local observables are expected to relax to a Generalised Gibbs Ensemble (GGE), constructed out of the conserved charges of the model. Quenching to a free bosonic theory, it has been shown that the system indeed relaxes to a GGE described by the momentum mode occupation numbers. Here we address the question whether the latter can be equivalently described by a GGE constructed with only local charges. We show that, in marked contrast to the lattice case, this is always impossible in continuous field theories and instead the recently discovered quasilocal charges are necessary. In particular we show that the discrepancy between the exact steady state and the local GGE is clearly manifested as a difference in the large distance behaviour of the two point correlation functio...

  10. Chiral electric field in relativistic heavy-ion collisions at energies available at the BNL Relativistic Heavy Ion Collider and at the CERN Large Hadron Collider

    Science.gov (United States)

    Zhong, Yang; Yang, Chun-Bin; Cai, Xu; Feng, Sheng-Qin

    2016-08-01

    It has been proposed that electric fields may lead to chiral separation in quark-gluon plasma (QGP). This is called the chiral electric separation effect. The strong electromagnetic field and the QCD vacuum can both be completely produced in off-central nuclear-nuclear collision. We use the Woods-Saxon nucleon distribution to calculate the electric field distributions of off-central collisions. The chiral electric field spatial distribution at Relativistic Heavy-Ion Collider (RHIC) and Large Hadron Collider (LHC) energy regions are systematically studied in this paper. The dependence of the electric field produced by the thermal quark in the central position with different impact parameters on the proper time with different collision energies in the RHIC and LHC energy regions are studied in this paper. Supported by National Natural Science Foundation of China (11375069, 11435054, 11075061, 11221504) and Key Laboratory Foundation of Quark and Lepton Physics (Hua-Zhong Normal University)(QLPL2014P01)

  11. Gauge origin independent calculations of molecular magnetisabilities in relativistic four-component theory

    DEFF Research Database (Denmark)

    Iliaš, M.; Jensen, Hans Jørgen Aagaard; Bast, R.;

    2013-01-01

    better convergence of magnetisabilities with respect to the basis set size is observed compared to calculations employing a common gauge origin. In fact, it is mandatory to use London atomic orbitals unless you want to use ridiculously large basis sets. Relativistic effects on magnetisabilities are found......The use of magnetic-field dependent London atomic orbitals, also called gauge including atomic orbitals, is known to be an efficient choice for accurate non-relativistic calculations of magnetisabilities. In this work, the appropriate formulas were extended and implemented in the framework...... of the four-component relativistic linear response method at the self-consistent field single reference level. Benefits of employing the London atomic orbitals in relativistic calculations are illustrated with Hartree-Fock wave functions on the XF3 (X = N, P, As, Sb, Bi) series of molecules. Significantly...

  12. Spectral and Polarization Signatures of Relativistic Shocks in Blazars

    CERN Document Server

    Boettcher, Markus

    2016-01-01

    Relativistic shocks are one of the most plausible sites of the emission of strongly variable, polarized multi-wavelength emission from relativistic jet sources such as blazars, via diffusive shock acceleration (DSA) of relativistic particles. This paper summarizes recent results on a self-consistent coupling of diffusive shock acceleration and radiation transfer in blazar jets. We demonstrate that the observed spectral energy distributions (SEDs) of blazars strongly constrain the nature of hydromagnetic turbulence responsible for pitch-angle scattering by requiring a strongly energy-dependent pitch-angle mean free path. The prominent soft X-ray excess ("Big Blue Bump") in the SED of the BL Lac object AO 0235+164 can be modelled as the signature of bulk Compton scattering of external radiation fields by the thermal electron population, which places additional constraints on the level of hydromagnetic turbulence. It has further been demonstrated that internal shocks propagating in a jet pervaded by a helical ma...

  13. Relativistic Hartree-Bogoliubov description of the halo nuclei

    Energy Technology Data Exchange (ETDEWEB)

    Meng, J.; Ring, P. [Universitaet Muenchen, Garching (Germany)

    1996-12-31

    Here the authors report the development of the relativistic Hartree-Bogoliubov theory in coordinate space. Pairing correlations are taken into account by both density dependent force of zero range and finite range Gogny force. As a primary application the relativistic HB theory is used to describe the chain of Lithium isotopes reaching from {sup 6}Li to {sup 11}Li. In contrast to earlier investigations within a relativistic mean field theory and a density dependent Hartree Fock theory, where the halo in {sup 11}Li could only be reproduced by an artificial shift of the 1p{sub 1/2} level close to the continuum limit, the halo is now reproduced in a self-consistent way without further modifications using the scattering of Cooper pairs to the 2s{sub 1/2} level in the continuum. Excellent agreement with recent experimental data is observed.

  14. Self-consistent theory of finite Fermi systems and Skyrme–Hartree–Fock method

    Energy Technology Data Exchange (ETDEWEB)

    Saperstein, E. E., E-mail: saper@mbslab.kiae.ru; Tolokonnikov, S. V. [National Research Center Kurchatov Institute (Russian Federation)

    2016-11-15

    Recent results obtained on the basis of the self-consistent theory of finite Fermi systems by employing the energy density functional proposed by Fayans and his coauthors are surveyed. These results are compared with the predictions of Skyrme–Hartree–Fock theory involving several popular versions of the Skyrme energy density functional. Spherical nuclei are predominantly considered. The charge radii of even and odd nuclei and features of low-lying 2{sup +} excitations in semimagic nuclei are discussed briefly. The single-particle energies ofmagic nuclei are examined inmore detail with allowance for corrections to mean-field theory that are induced by particle coupling to low-lying collective surface excitations (phonons). The importance of taking into account, in this problem, nonpole (tadpole) diagrams, which are usually disregarded, is emphasized. The spectroscopic factors of magic and semimagic nuclei are also considered. In this problem, only the surface term stemming from the energy dependence induced in the mass operator by the exchange of surface phonons is usually taken into account. The volume contribution associated with the energy dependence initially present in the mass operator within the self-consistent theory of finite Fermi systems because of the exchange of high-lying particle–hole excitations is also included in the spectroscopic factor. The results of the first studies that employed the Fayans energy density functional for deformed nuclei are also presented.

  15. Monte Carlo simulation and self-consistent integral equation theory for polymers in quenched random media.

    Science.gov (United States)

    Sung, Bong June; Yethiraj, Arun

    2005-08-15

    The conformational properties and static structure of freely jointed hard-sphere chains in matrices composed of stationary hard spheres are studied using Monte Carlo simulations and integral equation theory. The simulations show that the chain size is a nonmonotonic function of the matrix density when the matrix spheres are the same size as the monomers. When the matrix spheres are of the order of the chain size the chain size decreases monotonically with increasing matrix volume fraction. The simulations are used to test the replica-symmetric polymer reference interaction site model (RSP) integral equation theory. When the simulation results for the intramolecular correlation functions are input into the theory, the agreement between theoretical predictions and simulation results for the pair-correlation functions is quantitative only at the highest fluid volume fractions and for small matrix sphere sizes. The RSP theory is also implemented in a self-consistent fashion, i.e., the intramolecular and intermolecular correlation functions are calculated self-consistently by combining a field theory with the integral equations. The theory captures qualitative trends observed in the simulations, such as the nonmonotonic dependence of the chain size on media fraction.

  16. Quantum-classical path integral with self-consistent solvent-driven reference propagators.

    Science.gov (United States)

    Banerjee, Tuseeta; Makri, Nancy

    2013-10-24

    Efficient procedures for evaluating the quantum-classical path integral (QCPI) [J. Chem. Phys. 2013, 137, 22A552] are described. The main idea is to identify a trajectory-specific reference Hamiltonian that captures the dominant effects of the classical "solvent" degrees of freedom on the dynamics of the quantum "system". This time-dependent reference is used to construct a system propagator that is valid for large time increments. Residual "quantum memory" interactions are included via the path integral representation of the density matrix, which converges with large time steps. Two physically motivated reference schemes are considered. The first involves the dynamics of the solvent unperturbed by the system, which forms the basis for the "classical path" approximation. The second is based on solvent trajectories determined self-consistently with the evolution of the system, according to the time-dependent self-consistent field or Ehrenfest model. Application to dissipative two-level systems indicates that both reference schemes allow a substantial increase of the path integral time step, leading to rapid convergence of the path sum. In addition, the time-dependent reference propagators automatically weigh state-to-state coupling against solvent reorganization in the determination of transition probabilities, further enhancing the convergence of the path integral.

  17. Self-Consistent Cosmological Simulations of DGP Braneworld Gravity

    Energy Technology Data Exchange (ETDEWEB)

    Schmidt, Fabian [Univ. of Chicago, IL (United States). Kavli Inst. for Cosmological Physics (KICP)

    2009-09-01

    We perform cosmological N-body simulations of the Dvali-Gabadadze-Porrati braneworld model, by solving the full non-linear equations of motion for the scalar degree of freedom in this model, the brane bending mode. While coupling universally to matter, the brane-bending mode has self-interactions that become important as soon as the density field becomes non-linear. These self-interactions lead to a suppression of the field in high-density environments, and restore gravity to General Relativity. The code uses a multi-grid relaxation scheme to solve the non-linear field equation in the quasi-static approximation. We perform simulations of a flat self-accelerating DGP model without cosmological constant. However, the type of non-linear interactions of the brane-bending mode, which are the focus of this study, are generic to a wide class of braneworld cosmologies. The results of the DGP simulations are compared with standard gravity simulations assuming the same expansion history, and with DGP simulations using the linearized equation for the brane bending mode. This allows us to isolate the effects of the non-linear self-couplings of the field which are noticeable already on quasi-linear scales. We present results on the matter power spectrum and the halo mass function, and discuss the behavior of the brane bending mode within cosmological structure formation. We find that, independently of CMB constraints, the self-accelerating DGP model is strongly constrained by current weak lensing and cluster abundance measurements.

  18. Relativistic and nonrelativistic annihilation of dark matter: a sanity check using an effective field theory approach

    Energy Technology Data Exchange (ETDEWEB)

    Cannoni, Mirco [Universidad de Huelva, Departamento de Fisica Aplicada, Facultad de Ciencias Experimentales, Huelva (Spain)

    2016-03-15

    We find an exact formula for the thermally averaged cross section times the relative velocity left angle σv{sub rel} right angle with relativistic Maxwell-Boltzmann statistics. The formula is valid in the effective field theory approach when the masses of the annihilation products can be neglected compared with the dark matter mass and cut-off scale. The expansion at x = m/T >> 1 directly gives the nonrelativistic limit of left angle σv{sub rel} right angle, which is usually used to compute the relic abundance for heavy particles that decouple when they are nonrelativistic. We compare this expansion with the one obtained by expanding the total cross section σ(s) in powers of the nonrelativistic relative velocity vr. We show the correct invariant procedure that gives the nonrelativistic average left angle σv{sub rel} right angle {sub nr} coinciding with the large x expansion of left angle σv{sub rel} right angle in the comoving frame. We explicitly formulate flux, cross section, thermal average, collision integral of the Boltzmann equation in an invariant way using the true relativistic relative v{sub rel}, showing the uselessness of the Moeller velocity and further elucidating the conceptual and numerical inconsistencies related with its use. (orig.)

  19. Low-energy effective field theory for finite-temperature relativistic superfluids

    CERN Document Server

    Nicolis, Alberto

    2011-01-01

    We derive the low-energy effective action governing the infrared dynamics of relativistic superfluids at finite temperature. We organize our derivation in an effective field theory fashion-purely in terms of infrared degrees of freedom and symmetries. Our degrees of freedom are the superfluid phase \\psi, and the comoving coordinates for the volume elements of the normal fluid component. The presence of two sound modes follows straightforwardly from Taylor-expanding the action at second order in small perturbations. We match our description to more conventional hydrodynamical ones, thus linking the functional form of our Lagrangian to the equation of state, which we assume as an input. We re-derive in our language some standard properties of relativistic superfluids in the high-temperature and low-temperature limits. As an illustration of the efficiency of our methods, we compute the cross-section for a sound wave (of either type) scattering off a superfluid vortex at temperatures right beneath the critical on...

  20. Self-Consistent Model for Pulsed Direct-Current N2 Glow Discharge

    Institute of Scientific and Technical Information of China (English)

    Liu Chengsen; Wang Dezhen

    2005-01-01

    A self-consistent analysis of a pulsed direct-current (DC) N2 glow discharge is presented. The model is based on a numerical solution of the continuity equations for electron and ions coupled with Poisson's equation. The spatial-temporal variations of ionic and electronic densities and electric field are obtained. The electric field structure exhibits all the characteristic regions of a typical glow discharge (the cathode fall, the negative glow, and the positive column).Current-voltage characteristics of the discharge can be obtained from the model. The calculated current-voltage results using a constant secondary electron emission coefficient for the gas pressure 133.32 Pa are in reasonable agreement with experiment.

  1. Relativistic thermodynamics, a Lagrangian field theory for general flows including rotation

    Science.gov (United States)

    Frønsdal, Christian

    Any theory that is based on an action principle has a much greater predictive power than one that does not have such a formulation. The formulation of a dynamical theory of General Relativity, including matter, is here viewed as a problem of coupling Einstein’s theory of pure gravity to an independently chosen and well-defined field theory of matter. It is well known that this is accomplished in a most natural way when both theories are formulated as relativistic, Lagrangian field theories, as is the case with Einstein-Maxwell theory. Special matter models of this type have been available; here a more general thermodynamical model that allows for vortex flows is presented. In a wider context, the problem of subjecting hydrodynamics and thermodynamics to an action principle is one that has been pursued for at least 150 years. A solution to this problem has been known for some time, but only under the strong restriction to potential flows. A variational principle for general flows has become available. It represents a development of the Navier-Stokes-Fourier approach to fluid dynamics. The principal innovation is the recognition that two kinds of flow velocity fields are needed, one the gradient of a scalar field and the other the time derivative of a vector field, the latter closely associated with vorticity. In the relativistic theory that is presented here, the latter is the Hodge dual of an exact 3-form, well known as the notoph field of Ogievetskij and Palubarinov, the B-field of Kalb and Ramond and the vorticity field of Lund and Regge. The total number of degrees of freedom of a unary system, including the density and the two velocity fields is 4, as expected — as in classical hydrodynamics. In this paper, we do not reduce Einstein’s dynamical equation for the metric to phenomenology, which would have denied the relevance of any intrinsic dynamics for the matter sector, nor do we abandon the equation of continuity - the very soul of hydrodynamics.

  2. Towards a self-consistent dynamical nuclear model

    Science.gov (United States)

    Roca-Maza, X.; Niu, Y. F.; Colò, G.; Bortignon, P. F.

    2017-04-01

    Density functional theory (DFT) is a powerful and accurate tool, exploited in nuclear physics to investigate the ground-state and some of the collective properties of nuclei along the whole nuclear chart. Models based on DFT are not, however, suitable for the description of single-particle dynamics in nuclei. Following the field theoretical approach by A Bohr and B R Mottelson to describe nuclear interactions between single-particle and vibrational degrees of freedom, we have taken important steps towards the building of a microscopic dynamic nuclear model. In connection with this, one important issue that needs to be better understood is the renormalization of the effective interaction in the particle-vibration approach. One possible way to renormalize the interaction is by the so-called subtraction method. In this contribution, we will implement the subtraction method in our model for the first time and study its consequences.

  3. Self-consistent massive disks in triaxial dark matter halos

    CERN Document Server

    Bailin, Jeremy; Bolatto, Alberto D; Gibson, Brad K; Power, Chris

    2007-01-01

    Galactic disks in triaxial dark matter halos become deformed by the elliptical potential in the plane of the disk in such a way as to counteract the halo ellipticity. We develop a technique to calculate the equilibrium configuration of such a disk in the combined disk-halo potential, which is based on the method of Jog (2000) but accounts for the radial variation in both the halo potential and the disk ellipticity. This crucial ingredient results in qualitatively different behavior of the disk: the disk circularizes the potential at small radii, even for a reasonably low disk mass. This effect has important implications for proposals to reconcile cuspy halo density profiles with low surface brightness galaxy rotation curves using halo triaxiality. The disk ellipticities in our models are consistent with observational estimates based on two-dimensional velocity fields and isophotal axis ratios.

  4. A full, self-consistent treatment of thermal wind balance on oblate fluid planets

    Science.gov (United States)

    Galanti, Eli; Kaspi, Yohai; Tziperman, Eli

    2017-01-01

    The nature of the flow below the cloud level on Jupiter and Saturn is still unknown. Relating the flow on these planets to perturbations in their density field is key to the analysis of the gravity measurements expected from both the Juno (Jupiter) and Cassini (Saturn) spacecrafts during 2016-17. Both missions will provide latitude-dependent gravity fields, which in principle could be inverted to calculate the vertical structure of the observed cloud-level zonal flow on these planets. Theories to date connecting the gravity field and the flow structure have been limited to potential theories under a barotropic assumption, or estimates based on thermal wind balance that allow analyzing baroclinic wind structures, but have made simplifying assumptions. Those include the effects of the deviations from spherical symmetry, the centrifugal force due to density perturbations, and self-gravitational effects of the density perturbations. Recent studies attempted to include some effects but not in a self-consistent manner. The present study introduces such a self-consistent perturbation approach to the thermal wind balance that incorporates all physical effects, and applies it to several example wind structures, both barotropic and baroclinic. The contribution of each term is analyzed, and the results are compared in the barotropic limit to those of potential theory. It is found that the dominant balance involves the original simplified thermal wind approach. This balance produces a good order-of-magnitude estimate of the gravitational moments, and is able, therefore, to address the order one question of how deep the flows are given measurements of gravitational moments. The additional terms are significantly smaller and none of these terms is dominant, so any approximation attempting to improve over the simplified thermal wind approach needs to include all other terms.

  5. Hyperons in neutron star matter within relativistic mean-field models

    CERN Document Server

    Oertel, M; Gulminelli, F; Raduta, A R

    2014-01-01

    Since the discovery of neutron stars with masses around 2 solar masses the composition of matter in the central part of these massive stars has been intensively discussed. Within this paper we will (re)investigate the question of the appearance of hyperons. To that end we will perform an extensive parameter study within relativistic mean field models. We will show that it is possible to obtain high mass neutron stars (i) with a substantial amount of hyperons, (ii) radii of 12-13 km for the canonical mass of 1.4 solar masses, and (iii) a spinodal instability at the onset of hyperons. The results depend strongly on the interaction in the hyperon-hyperon channels, on which only very little information is available from terrestrial experiments up to now.

  6. Relay transport of relativistic flows in extreme magnetic fields of stars

    Science.gov (United States)

    Yao, W. P.; Qiao, B.; Xu, Z.; Zhang, H.; Chang, H. X.; Zhou, C. T.; Zhu, S. P.; Wang, X. G.; He, X. T.

    2017-08-01

    We find that the transport of relativistic flows in extreme magnetic fields can be achieved in a relay manner by considering the quantum electromagnetic cascade process, where photons play a key role as a medium. During the transport, the flow emits particle energy into photons via quantum synchrotron radiation, and then gains particles back by magnetic pair creation, forming a "particle-photon-particle" relay. Particle-in-cell simulations demonstrate that forward transport of the flow density is realized by a self-replenishment process with photon-pair cascades, while that of the flow energy is accomplished due to a new coupling path through radiation of photons. This novel transport mechanism is closely associated with jet generation and disk accretion around the neutron star of X-Ray Binaries, offering a potential explanation for the powerful jets observed there.

  7. B-Spline Finite Elements and their Efficiency in Solving Relativistic Mean Field Equations

    CERN Document Server

    Pöschl, W

    1997-01-01

    A finite element method using B-splines is presented and compared with a conventional finite element method of Lagrangian type. The efficiency of both methods has been investigated at the example of a coupled non-linear system of Dirac eigenvalue equations and inhomogeneous Klein-Gordon equations which describe a nuclear system in the framework of relativistic mean field theory. Although, FEM has been applied with great success in nuclear RMF recently, a well known problem is the appearance of spurious solutions in the spectra of the Dirac equation. The question, whether B-splines lead to a reduction of spurious solutions is analyzed. Numerical expenses, precision and behavior of convergence are compared for both methods in view of their use in large scale computation on FEM grids with more dimensions. A B-spline version of the object oriented C++ code for spherical nuclei has been used for this investigation.

  8. Guiding of relativistic electron beams in solid targets by resistively controlled magnetic fields.

    Science.gov (United States)

    Kar, S; Robinson, A P L; Carroll, D C; Lundh, O; Markey, K; McKenna, P; Norreys, P; Zepf, M

    2009-02-06

    Guided transport of a relativistic electron beam in solid is achieved experimentally by exploiting the strong magnetic fields created at the interface of two metals of different electrical resistivities. This is of substantial relevance to the Fast Ignitor approach to fusion energy production [M. Tabak, Phys. Plasmas 12, 057305 (2005)10.1063/1.1871246], since it allows the electron deposition to be spatially tailored-thus adding substantial design flexibility and preventing inefficiencies due to electron beam spreading. In the experiment, optical transition radiation and thermal emission from the target rear surface provide a clear signature of the electron confinement within a high resistivity tin layer sandwiched transversely between two low resistivity aluminum slabs. The experimental data are found to agree well with numerical simulations.

  9. Ground State Properties of Ds Isotopes Within the Relativistic Mean Field Theory

    Institute of Scientific and Technical Information of China (English)

    张海飞; 张鸿飞; 李君清

    2012-01-01

    The ground state properties of Ds (Z=110) isotopes (N=151-195) are studied in the framework of the relativistic mean field (RMF) theory with the effective interaction NL-Z2.The pairing correlation is treated within the conventional BCS approximation.The calculated binding energies are consistent with the results from finite-range droplet model (FRDM) and Macroscopic-microscopic method (MMM).The quadrupole deformation,α-decay energy,α-decay half-live,charge radius,two-neutron separation energy and single-particle spectra are analyzed for Ds isotopes to find new characteristics of superheavy nuclei (SHN).Among the calculated results it is rather distinct that the isotopic shift appears evidently at neutron number N=184.

  10. Cluster decay in very heavy nuclei in a relativistic mean field model

    Science.gov (United States)

    Bhattacharya, Madhubrata; Gangopadhyay, G.

    2008-02-01

    Exotic cluster decay of very heavy nuclei was studied in the microscopic Super-Asymmetric Fission Model. The Relativistic Mean Field model with the force FSU Gold was employed to obtain the densities of the cluster and the daughter nuclei. The microscopic nuclear interaction DDM3Y1, which has an exponential density dependence, and the Coulomb interaction were used in the double folding model to obtain the potential between the cluster and the daughter. Half-life values were calculated in the WKB approximation and the spectroscopic factors were extracted. The latter values are seen to have a simple dependence of the mass of the cluster as has been observed earlier. Predictions were made for some possible decays.

  11. Study of reaction and decay using densities from relativistic mean field theory

    CERN Document Server

    Gangopadhyay, G

    2012-01-01

    Relativistic mean field calculations have been performed to obtain nuclear density pro- file. Microscopic interactions have been folded with the calculated densities of finite nuclei to obtain a semi-microscopic potential. Life time values for the emission of proton, alpha particles and complex clusters have been calculated in the WKB approach assum- ing a tunneling process through the potential barrier. Elastic scattering cross sections have been estimated for proton-nucleus scattering in light neutron rich nuclei. Low en- ergy proton reactions have been studied and their astrophysical implications have been discussed. The success of the semi-microscopic potentials obtained in the folding model with RMF densities in explaining nuclear decays and reactions has been emphasized.

  12. Numerical Treatment of Anisotropic Radiation Field Coupling with the Relativistic Resistive Magnetofluids

    CERN Document Server

    Takahashi, Hiroyuki R

    2013-01-01

    We develop a numerical scheme for solving a fully special relativistic resistive radiation magnetohydrodynamics. Our code guarantees conservations of total mass, momentum and energy. Radiation energy density and radiation flux are consistently updated using the M-1 closure method, which can resolve an anisotropic radiation fields in contrast to the Eddington approximation as well as the flux-limited diffusion approximation. For the resistive part, we adopt a simple form of the Ohm's law. The advection terms are explicitly solved with an approximate Riemann solver, mainly HLL scheme, and HLLC and HLLD schemes for some tests. The source terms, which describe the gas-radiation interaction and the magnetic energy dissipation, are implicitly integrated, relaxing the Courant-Friedrichs-Lewy condition even in optically thick regime or a large magnetic Reynolds number regime. Although we need to invert $4\\times 4$ (for gas-radiation interaction) and $3\\times 3$ (for magnetic energy dissipation) matrices at each grid ...

  13. Ground-State Properties of Z = 59 Nuclei in the Relativistic Mean-Field Theory

    Institute of Scientific and Technical Information of China (English)

    ZHOU Yong; MA Zhong-Yu; CHEN Bao-Qiu; LI Jun-Qing

    2000-01-01

    Ground-state properties of Pr isotopes are studied in a framework of the relativistic mean-field (RMF) theory using the recently proposed parameter set TM1. Bardeen-Cooper-Schrieffer (BCS) pproximation and blocking method is adopted to deal with pairing interaction and the odd nucleon, respectively. The pairing forces are taken to be isospin dependent. The domain of the validity of the BCS theory and the positions of neutron and proton drip lines are studied. It is shown that RMF theory has provided a good description of the binding energy,isotope shifts and deformation of nuclei over a large range of Pr isotopes, which are in good agreement with those obtained in the finite-range droplet model.

  14. Investigation of A+c- and Ab-Hypernuclei in Relativistic Mean-Field Model

    Institute of Scientific and Technical Information of China (English)

    TANYu-Hong; CAIChong-Hai; LILei; NINGPing-Zhi

    2003-01-01

    We investigate the properties of A+c- and Ab-hypernuclei within the framework of the relativistic mean-field model (RMF). It is found that no A+c bound states can exist if the A+c potential well depth |UA+c| in nuclear matter is less than 10 MeV. If |UA+c|is less than 20 MeV, A+c cannot bind to the heavier nuclei with atomic number larger than 100. We suggest it is preferable to search the A+c-hypernuclei from medium-heavy nuclear systems in experiment. Very small spin-orbit splitting for the A+c in hypernuclei is a/so observed, and for the Ab it is nearly zero.

  15. Virial Theorem for Non-relativistic Quantum Fields in D Spatial Dimensions

    CERN Document Server

    Lin, Chris L

    2015-01-01

    The virial theorem for non-relativistic complex fields in $D$ spatial dimensions and with arbitrary many-body potential is derived, using path-integral methods and scaling arguments recently developed to analyze quantum anomalies in lower-dimensional systems. The potential appearance of a Jacobian $J$ due to a change of variables in the path-integral expression for the partition function of the system is pointed out, although in order to make contact with the literature most of the analysis deals with the $J=1$ case. The virial theorem is recast into a form that displays the effect of microscopic scales on the thermodynamics of the system. From the point of view of this paper the case usually considered, $J=1$, is not natural, and the generalization to the case $J\

  16. K--nucleus relativistic mean field potentials consistent with kaonic atoms

    Science.gov (United States)

    Friedman, E.; Gal, A.; Mareš, J.; Cieplý, A.

    1999-08-01

    K- atomic data are used to test several models of the K- nucleus interaction. The t(ρ)ρ optical potential, due to coupled channel models incorporating the Λ(1405) dynamics, fails to reproduce these data. A standard relativistic mean field (RMF) potential, disregarding the Λ(1405) dynamics at low densities, also fails. The only successful model is a hybrid of a theoretically motivated RMF approach in the nuclear interior and a completely phenomenological density dependent potential, which respects the low density theorem in the nuclear surface region. This best-fit K- optical potential is found to be strongly attractive, with a depth of 180+/-20 MeV at the nuclear interior, in agreement with previous phenomenological analyses.

  17. Relativistic description of single-particle resonances via phase shift analysis

    Institute of Scientific and Technical Information of China (English)

    ZHANG Zi-Zhen

    2009-01-01

    Single-particle resonant states in spherical nuclei are studied by the real stabilization method in coordinate space within the framework of self-consistent relativistic mean field theory. Taking 122Zr as an example, the resonant parameters, including the energies and widths are extracted by fitting energy and phase shift. Good agreement with the previous calculations has been found. The details of single-particle resonant states are analysed.

  18. A Study of Multi-Λ Hypernuclei Within Spherical Relativistic Mean-Field Approach

    Science.gov (United States)

    Rather, Asloob A.; Ikram, M.; Usmani, A. A.; Kumar, B.; Patra, S. K.

    2017-09-01

    This research article is a follow up of an earlier work by M. Ikram et al., reported in Int. J. Mod. Phys. E 25, 1650103 (2016) where we searched for Λ magic numbers in experimentally confirmed doubly magic nucleonic cores in light to heavy mass region (i.e., 16 O-208 P b) by injecting Λ's into them. In the present manuscript, working within the state of the art relativistic mean field theory with the inclusion of ΛN and ΛΛ interaction in addition to nucleon-meson NL 3∗ effective force, we extend the search of lambda magic numbers in multi- Λ hypernuclei using the predicted doubly magic nucleonic cores 292120, 304120, 360132, 370132, 336138, 396138 of the elusive superheavy mass regime. In analogy to well established signatures of magicity in conventional nuclear theory, the prediction of hypernuclear magicities is made on the basis of one-, two- Λ separation energy (S Λ,S 2Λ) and two lambda shell gaps (δ 2Λ) in multi- Λ hypernuclei. The calculations suggest that the Λ numbers 92, 106, 126, 138, 184, 198, 240, and 258 might be the Λ shell closures after introducing the Λ's in the elusive superheavy nucleonic cores. The appearance of new lambda shell closures apart from the nucleonic ones predicted by various relativistic and non-relativistic theoretical investigations can be attributed to the relatively weak strength of the spin-orbit coupling in hypernuclei compared to normal nuclei. Further, the predictions made in multi- Λ hypernuclei under study resembles closely the magic numbers in conventional nuclear theory suggested by various relativistic and non-relativistic theoretical models. Moreover, in support of the Λ shell closure, the investigation of Λ pairing energy and effective Λ pairing gap has been made. We noticed a very close agreement of the predicted Λ shell closures with the survey made on the pretext of S Λ, S 2Λ, and δ 2Λ except for the appearance of magic numbers corresponding to Λ = 156 which manifest in Λ effective

  19. Effect of the Initial Laser Phase on the Interaction Between Relativistic Electron and Ultra-Intense Laser Field in a Strong Uniform Magnetic Field

    Institute of Scientific and Technical Information of China (English)

    HE Xin-Kui; SHUAI Bin; GE Xiao-Chun; LI Ru-Xin; XU Zhi-Zhan

    2004-01-01

    @@ We investigate the influence of the initial laser phase on the interaction between relativistic electron and ultraintense linear polarized laser field in a strong uniform magnetic field. It is found that the dynamic behaviour of the relativistic electron and the emission spectrum varies dramatically with different initial laser field phases.The effect of changing initial phase is contrary in the two parameter regions divided by the resonance condition.The phase dependence of the electron energy and velocity components are also studied. Some beat structure is found when the initial laser phase is zero and this structure is absent when the initial laser phase is a quarter of a period.

  20. Self-consistent spatio-temporal simulation of pulsed microwave discharge

    Energy Technology Data Exchange (ETDEWEB)

    Bonaventura, Z; Trunec, D; Mesko, M; Vasina, P; Kudrle, V [Department of Physical Electronics, Faculty of Science, Masaryk University, Kotlarska 2, 611 37 Brno (Czech Republic)

    2008-01-07

    A spatio-temporal theoretical model of pulsed microwave discharge was developed. This model is based on the macroscopic continuity equation for electrons and on the wave equation for an electromagnetic wave passing through the discharge plasma. These equations were solved together and in a self-consistent manner. For simplicity, the continuity equation was solved in one dimension only and the electromagnetic wave was assumed to be plane and transversal. Both equations were solved numerically and the spatio-temporal dependences of electron concentration and the amplitude of the microwave electric field were obtained. It was found that the discharge development depends, significantly, on the initial spatial distribution of electron concentration. Two different cases were studied: the discharge development during the first microwave pulse only and after several successive pulses. The calculations were performed particularly for the discharge in nitrogen. The results were compared with experimental data from our previous work.

  1. A self consistent chemically stratified atmosphere model for the roAp star 10 Aquilae

    CERN Document Server

    Nesvacil, Nicole; Ryabchikova, Tanya A; Kochukhov, Oleg; Akberov, Artur; Weiss, Werner W

    2012-01-01

    Context: Chemically peculiar A type (Ap) stars are a subgroup of the CP2 stars which exhibit anomalous overabundances of numerous elements, e.g. Fe, Cr, Sr and rare earth elements. The pulsating subgroup of the Ap stars, the roAp stars, present ideal laboratories to observe and model pulsational signatures as well as the interplay of the pulsations with strong magnetic fields and vertical abundance gradients. Aims: Based on high resolution spectroscopic observations and observed stellar energy distributions we construct a self consistent model atmosphere, that accounts for modulations of the temperature-pressure structure caused by vertical abundance gradients, for the roAp star 10 Aquilae (HD 176232). We demonstrate that such an analysis can be used to determine precisely the fundamental atmospheric parameters required for pulsation modelling. Methods: Average abundances were derived for 56 species. For Mg, Si, Ca, Cr, Fe, Co, Sr, Pr, and Nd vertical stratification profiles were empirically derived using the...

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

    Science.gov (United States)

    Taqi, Ali H.; Ali, Mohammed S.

    2017-07-01

    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.

  3. SALT Spectropolarimetry and Self-Consistent SED and Polarization Modeling of Blazars

    Science.gov (United States)

    Böttcher, Markus; van Soelen, Brian; Britto, Richard; Buckley, David; Marais, Johannes; Schutte, Hester

    2017-09-01

    We report on recent results from a target-of-opportunity program to obtain spectropolarimetry observations with the Southern African Large Telescope (SALT) on flaring gamma-ray blazars. SALT spectropolarimetry and contemporaneous multi-wavelength spectral energy distribution (SED) data are being modelled self-consistently with a leptonic single-zone model. Such modeling provides an accurate estimate of the degree of order of the magnetic field in the emission region and the thermal contributions (from the host galaxy and the accretion disk) to the SED, thus putting strong constraints on the physical parameters of the gamma-ray emitting region. For the specific case of the $\\gamma$-ray blazar 4C+01.02, we demonstrate that the combined SED and spectropolarimetry modeling constrains the mass of the central black hole in this blazar to $M_{\\rm BH} \\sim 10^9 \\, M_{\\odot}$.

  4. A self-consistent model for a longitudinal discharge excited He-Sr recombination laser

    Energy Technology Data Exchange (ETDEWEB)

    Carman, R.J. (Centre for Lasers and Applications, Macquarie University, Sydney NSW 2109 (AU))

    1990-09-01

    A computer model has been developed to simulate the plasma kinetics in a high-repetition frequency, discharge excited He-Sr recombination laser. A detailed rate equation analysis, incorporating about 80 collisional and radiative processes, is used to determine the temporal and spatial (radial) behavior of the discharge parameters and the intracavity laser field during the current pulse, recombination phase, and afterglow periods. The set of coupled first-order ordinary differential equations used to describe the plasma and external electrical circuit are integrated over multiple discharge cycles to yield fully self-consistent results. The computer model has been used to simulate the behavior of the laser for a set of standard conditions corresponding to typical operating conditions. The species population densities predicted by the model are compared with radial and time-dependent Hook measurements determined experimentally for the same set of standard conditions.

  5. Macro-particle FEL model with self-consistent spontaneous radiation

    CERN Document Server

    Litvinenko, Vladimir N

    2015-01-01

    Spontaneous radiation plays an important role in SASE FELs and storage ring FELs operating in giant pulse mode. It defines the correlation function of the FEL radiation as well as its many spectral features. Simulations of these systems using randomly distributed macro-particles with charge much higher that of a single electron create the problem of anomalously strong spontaneous radiation, limiting the capabilities of many FEL codes. In this paper we present a self-consistent macro-particle model which provided statistically exact simulation of multi-mode, multi-harmonic and multi-frequency short-wavelength 3-D FELs including the high power and saturation effects. The use of macro-particle clones allows both spontaneous and induced radiation to be treated in the same fashion. Simulations using this model do not require a seed and provide complete temporal and spatial structure of the FEL optical field.

  6. Theory for self-consistent interplay between light and nanomaterials strongly modified by metallic nanostructures.

    Science.gov (United States)

    Ishikawa, Akira; Osono, Katsuya; Nobuhiro, Atsushi; Mizumoto, Yoshihiko; Torimoto, Tsukasa; Ishihara, Hajime

    2013-03-28

    The design of the interplay between light and nanomaterials by the effect of localized-surface-plasmon resonance in metallic nanostructures is a fascinating subject, and recently, a lot of research has been carried out from both fundamental and applicational points of view. In this paper, we demonstrate the theories for describing the self-consistent interplay between the electronic states in the nanomaterials, the localized surface plasmons in the metallic nanostructures, and the light field, which provides insight into how the photoexcitation processes are modified through microscopic energy exchanges. As examples of such demonstrations, we show two cases, i.e., the interaction between a single metallic nanosphere and a quantum dot, and that between metallic nanostructures forming a nanogap and dimer molecules, where a peculiar dependence of photoexcitation processes on the distance between the metallic nanostructure and the absorbers arises depending on the respective characteristics of their interplay.

  7. Optimization of nanowire DNA sensor sensitivity using self-consistent simulation

    KAUST Repository

    Baumgartner, S

    2011-09-26

    In order to facilitate the rational design and the characterization of nanowire field-effect sensors, we have developed a model based on self-consistent charge-transport equations combined with interface conditions for the description of the biofunctionalized surface layer at the semiconductor/electrolyte interface. Crucial processes at the interface, such as the screening of the partial charges of the DNA strands and the influence of the angle of the DNA strands with respect to the nanowire, are computed by a Metropolis Monte Carlo algorithm for charged molecules at interfaces. In order to investigate the sensing mechanism of the device, we have computed the current-voltage characteristics, the electrostatic potential and the concentrations of electrons and holes. Very good agreement with measurements has been found and optimal device parameters have been identified. Our approach provides the capability to study the device sensitivity, which is of fundamental importance for reliable sensing. © IOP Publishing Ltd.

  8. Dynamics of perturbations in Double Field Theory & non-relativistic string theory

    Energy Technology Data Exchange (ETDEWEB)

    Ko, Sung Moon [Department of Physics, Sogang University,Seoul 121-742 (Korea, Republic of); Melby-Thompson, Charles M. [Kavli Institute for the Physics and Mathematics of the Universe (WPI),The University of Tokyo Institutes for Advanced Study (UTIAS), The University of Tokyo,Kashiwanoha, Kashiwa, 277-8583 (Japan); Department of Physics, Fudan University,220 Handan Road, 200433 Shanghai (China); Meyer, René [Kavli Institute for the Physics and Mathematics of the Universe (WPI),The University of Tokyo Institutes for Advanced Study (UTIAS), The University of Tokyo,Kashiwanoha, Kashiwa, 277-8583 (Japan); Park, Jeong-Hyuck [Department of Physics, Sogang University,Seoul 121-742 (Korea, Republic of)

    2015-12-22

    Double Field Theory provides a geometric framework capable of describing string theory backgrounds that cannot be understood purely in terms of Riemannian geometry — not only globally (‘non-geometry’), but even locally (‘non-Riemannian’). In this work, we show that the non-relativistic closed string theory of Gomis and Ooguri http://dx.doi.org/10.1063/1.1372697 arises precisely as such a non-Riemannian string background, and that the Gomis-Ooguri sigma model is equivalent to the Double Field Theory sigma model of http://dx.doi.org/10.1016/j.nuclphysb.2014.01.003 on this background. We further show that the target-space formulation of Double Field Theory on this non-Riemannian background correctly reproduces the appropriate sector of the Gomis-Ooguri string spectrum. To do this, we develop a general semi-covariant formalism describing perturbations in Double Field Theory. We derive compact expressions for the linearized equations of motion around a generic on-shell background, and construct the corresponding fluctuation Lagrangian in terms of novel completely covariant second order differential operators. We also present a new non-Riemannian solution featuring Schrödinger conformal symmetry.

  9. Design of a high efficiency relativistic backward wave oscillator with low guiding magnetic field

    Energy Technology Data Exchange (ETDEWEB)

    Li, Xiaoze; Song, Wei; Tan, Weibing; Zhang, Ligang; Su, Jiancang; Zhu, Xiaoxin; Hu, Xianggang; Shen, Zhiyuan; Liang, Xu; Ning, Qi [Science and Technology on High Power Microwave Laboratory, Northwest Institute of Nuclear Technology, Xi' an 710024 (China)

    2016-07-15

    A high efficiency relativistic backward wave oscillator working at a low guiding magnetic field is designed and simulated. A trapezoidal resonant reflector is used to reduce the modulation field in the resonant reflector to avoid overmodulation of the electron beam which will lead to a large momentum spread and then low conversion efficiency. The envelope of the inner radius of the slow wave structure (SWS) increases stepwise to keep conformal to the trajectory of the electron beam which will alleviate the bombardment of the electron on the surface of the SWS. The length of period of the SWS is reduced gradually to make a better match between phase velocity and electron beam, which decelerates continually and improves the RF current distribution. Meanwhile the modulation field is reduced by the introduction of nonuniform SWS also. The particle in cell simulation results reveal that a microwave with a power of 1.8 GW and a frequency of 14.7 GHz is generated with an efficiency of 47% when the diode voltage is 620 kV, the beam current 6.1 kA, and the guiding magnetic field 0.95 T.

  10. Self-consistent spectra from GRMHD simulations with radiative cooling A link to reality for Sgr A*

    Science.gov (United States)

    Drappeau, Samia; Dibi, Salomé; Markoff, Sera; Fragile, Chris

    2011-02-01

    Cosmos++ (Anninos et al. 2005) is one of the first fully relativistic magneto-hydro-dynamical (MHD) codes that can self-consistently account for radiative cooling, in the optically thin regime. As the code combines a total energy conservation formulation with a radiative cooling function, we have now the possibility to produce spectra energy density from these simulations and compare them to data. In this paper, we present preliminary results of spectra calculated using the same cooling functions from 2D Cosmos++ simulations of the accretion flow around Sgr A*. The simulation parameters were designed to roughly reproduce Sgr A*'s behavior at very low (10-8-10-7 Msolar/yr) accretion rate, but only via spectra can we test that this has been achieved.

  11. Self-consistent spectra from GRMHD simulations with radiative cooling: A link to reality for Sgr A

    Science.gov (United States)

    Drappeau, S.; Dibi, S.; Dexter, J.; Markoff, S.; Fragile, P. C.

    2011-12-01

    Cosmos++ (Anninos et al., 2005) is one of the first fully relativistic magneto-hydro-dynamical (MHD) codes that can self-consistently account for radiative cooling, in the optically thin regime. As the code combines a total energy conservation formulation with a radiative cooling function, we have now the possibility to produce spectra energy density from these simulations and compare them to data. In this paper, we present preliminary results of spectra calculated using the same cooling functions from 2D Cosmos++ simulations of the accretion flow around Sgr A*. The simulation parameters were designed to roughly reproduce Sgr A*'s behavior at very low ( 10^{-8}-10^{-7} M_{⊙}/yr) accretion rate, but only via spectra can we test that this has been achieved.

  12. Representation of the Resonances of a Relativistic Quantum Field Theoretical Model in Lax-Phillips Scattering Theory

    CERN Document Server

    Strauss, Y

    1999-01-01

    We apply the quantum Lax-Phillips scattering theory to a relativistically covariant quantum field theoretical form of the (soluble) Lee model. We construct the translation representations with the help of the wave operators, and show that the resulting Lax-Phillips $S$-matrix is an inner function (the Lax-Phillips theory is essentially a theory of translation invariant subspaces). We then discuss the non-relativistic limit of this theory, and show that the resulting kinematic relations coincide with the conditions required for the Galilean description of a decaying system.

  13. Three-Dimensional Relativistic MHD Simulations of the Kelvin-Helmholtz Instability: Magnetic Field Amplification by a Turbulent Dynamo

    CERN Document Server

    Zhang, Weiqun; Wang, Peng

    2008-01-01

    Magnetic field strengths inferred for relativistic outflows including gamma-ray bursts (GRB) and active galactic nuclei (AGN) are larger than naively expected by orders of magnitude. We present three-dimensional relativistic magnetohydrodynamics (MHD) simulations demonstrating amplification and saturation of magnetic field by a macroscopic turbulent dynamo triggered by the Kelvin-Helmholtz shear instability. We find rapid growth of electromagnetic energy due to the stretching and folding of field lines in the turbulent velocity field resulting from non-linear development of the instability. Using conditions relevant for GRB internal shocks and late phases of GRB afterglow, we obtain amplification of the electromagnetic energy fraction to $\\epsilon_B \\sim 5 \\times 10^{-3}$. This value decays slowly after the shear is dissipated and appears to be largely independent of the initial field strength. The conditions required for operation of the dynamo are the presence of velocity shear and some seed magnetization b...

  14. Relativistic Kinematics

    CERN Document Server

    Sahoo, Raghunath

    2016-01-01

    This lecture note covers Relativistic Kinematics, which is very useful for the beginners in the field of high-energy physics. A very practical approach has been taken, which answers "why and how" of the kinematics useful for students working in the related areas.

  15. Modelling early stages of relativistic heavy-ion collisions

    Directory of Open Access Journals (Sweden)

    Ruggieri M.

    2016-01-01

    Full Text Available In this study we model early time dynamics of relativistic heavy ion collisions by an initial color-electric field which then decays to a plasma by the Schwinger mechanism. The dynamics of the many particles system produced by the decay is described by relativistic kinetic theory, taking into account the backreaction on the color field by solving self-consistently the kinetic and the field equations. Our main results concern isotropization and thermalization for a 1+1D expanding geometry. In case of small η/s (η/s ≲ 0.3 we find τisotropization ≈ 0.8 fm/c and τthermalization ≈ 1 fm/c in agreement with the common lore of hydrodynamics.

  16. Relativistic hydrodynamics

    CERN Document Server

    Luciano, Rezzolla

    2013-01-01

    Relativistic hydrodynamics is a very successful theoretical framework to describe the dynamics of matter from scales as small as those of colliding elementary particles, up to the largest scales in the universe. This book provides an up-to-date, lively, and approachable introduction to the mathematical formalism, numerical techniques, and applications of relativistic hydrodynamics. The topic is typically covered either by very formal or by very phenomenological books, but is instead presented here in a form that will be appreciated both by students and researchers in the field. The topics covered in the book are the results of work carried out over the last 40 years, which can be found in rather technical research articles with dissimilar notations and styles. The book is not just a collection of scattered information, but a well-organized description of relativistic hydrodynamics, from the basic principles of statistical kinetic theory, down to the technical aspects of numerical methods devised for the solut...

  17. Stopping of a relativistic electron beam in a plasma irradiated by an intense laser field

    CERN Document Server

    Nersisyan, Hrachya B

    2014-01-01

    The effects of a radiation field (RF) on the interaction process of a relativistic electron beam (REB) with an electron plasma are investigated. The stopping power of the test electron averaged with a period of the RF has been calculated assuming an underdense plasma, $\\omega_{0} >\\omega_{p}$, where $\\omega_{0}$ is the frequency of the RF and $\\omega_{p}$ is the plasma frequency. In order to highlight the effect of the radiation field we present a comparison of our analytical and numerical results obtained for nonzero RF with those for vanishing RF. In particular, it has been shown that the weak RF increases the mean energy loss for small angles between the velocity of the REB and the direction of polarization of the RF while decreasing it at large angles. Furthermore, the relative deviation of the energy loss from the field-free value is strongly reduced with increasing the beam energy. Special case of the parallel orientation of the polarization of the RF with respect to the beam velocity has been also cons...

  18. Effect of the plasma-generated magnetic field on relativistic electron transport.

    Science.gov (United States)

    Nicolaï, Ph; Feugeas, J-L; Regan, C; Olazabal-Loumé, M; Breil, J; Dubroca, B; Morreeuw, J-P; Tikhonchuk, V

    2011-07-01

    In the fast-ignition scheme, relativistic electrons transport energy from the laser deposition zone to the dense part of the target where the fusion reactions can be ignited. The magnetic fields and electron collisions play an important role in the collimation or defocusing of this electron beam. Detailed description of these effects requires large-scale kinetic calculations and is limited to short time intervals. In this paper, a reduced kinetic model of fast electron transport coupled to the radiation hydrodynamic code is presented. It opens the possibility to carry on hybrid simulations in a time scale of tens of picoseconds or more. It is shown with this code that plasma-generated magnetic fields induced by noncollinear temperature and density gradients may strongly modify electron transport in a time scale of a few picoseconds. These fields tend to defocus the electron beam, reducing the coupling efficiency to the target. This effect, that was not seen before in shorter time simulations, has to be accounted for in any ignition design using electrons as a driver.

  19. Point-particle effective field theory III: relativistic fermions and the Dirac equation

    Science.gov (United States)

    Burgess, C. P.; Hayman, Peter; Rummel, Markus; Zalavári, László

    2017-09-01

    We formulate point-particle effective field theory (PPEFT) for relativistic spin-half fermions interacting with a massive, charged finite-sized source using a first-quantized effective field theory for the heavy compact object and a second-quantized language for the lighter fermion with which it interacts. This description shows how to determine the near-source boundary condition for the Dirac field in terms of the relevant physical properties of the source, and reduces to the standard choices in the limit of a point source. Using a first-quantized effective description is appropriate when the compact object is sufficiently heavy, and is simpler than (though equivalent to) the effective theory that treats the compact source in a second-quantized way. As an application we use the PPEFT to parameterize the leading energy shift for the bound energy levels due to finite-sized source effects in a model-independent way, allowing these effects to be fit in precision measurements. Besides capturing finite-source-size effects, the PPEFT treatment also efficiently captures how other short-distance source interactions can shift bound-state energy levels, such as due to vacuum polarization (through the Uehling potential) or strong interactions for Coulomb bound states of hadrons, or any hypothetical new short-range forces sourced by nuclei.

  20. Non-Hermitian ${\\cal PT}$-symmetric relativistic quantum theory in an intensive magnetic field

    CERN Document Server

    Rodionov, V N

    2016-01-01

    We develop relativistic non-Hermitian quantum theory and its application to neutrino physics in a strong magnetic field. It is well known, that one of the fundamental postulates of quantum theory is the requirement of Hermiticity of physical parameters. This condition not only guarantees the reality of the eigenvalues of Hamiltonian operators, but also implies the preservation of the probabilities of the considered quantum processes. However as it was shown relatively recently (Bender, Boettcher 1998), Hermiticity is a sufficient but it is not a necessary condition. It turned out that among non-Hermitian Hamiltonians it is possible to allocate a number of such which have real energy spectra and can ensure the development of systems over time with preserving unitarity. This type of Hamiltonians includes so-called parity-time (${\\cal PT}$) symmetric models which is already used in various fields of modern physics. The most developed in this respect are models, which used in the field of ${\\cal PT}$-symmetric op...