Translationally invariant self-consistent field theories
International Nuclear Information System (INIS)
Shakin, C.M.; Weiss, M.S.
1977-01-01
We present a self-consistent field theory which is translationally invariant. The equations obtained go over to the usual Hartree-Fock equations in the limit of large particle number. In addition to deriving the dynamic equations for the self-consistent amplitudes we discuss the calculation of form factors and various other observables
Energy Technology Data Exchange (ETDEWEB)
Goodman, A L [Carnegie-Mellon Univ., Pittsburgh, Pa. (USA)
1976-07-12
The Hartree-Fock-Bogolyubov cranking equations are solved for /sup 168/ /sup 170/Yb and /sup 174/Hf. Deformation and pairing properties are both obtained with a G-matrix derived from the Reid soft-core potential. The high spin anomalies are attributed to the disappearance of the neutron pair gap in /sup 168/Yb, the realignment of an isub(13/2) neutron pair in /sup 170/Yb, and a combination of these two mechanisms in /sup 174/Hf. Two bands intersecting at high spin are found for /sup 174/Hf.
Analytical relativistic self-consistent-field calculations for atoms
International Nuclear Information System (INIS)
Barthelat, J.C.; Pelissier, M.; Durand, P.
1980-01-01
A new second-order representation of the Dirac equation is presented. This representation which is exact for a hydrogen atom is applied to approximate analytical self-consistent-field calculations for atoms. Results are given for the rare-gas atoms from helium to radon and for lead. The results compare favorably with numerical Dirac-Hartree-Fock solutions
Self-consistent Hartree-Fock RPA calculations in 208Pb
Taqi, Ali H.; Ali, Mohammed S.
2018-01-01
The nuclear structure of 208Pb is studied in the framework of the self-consistent random phase approximation (SCRPA). The Hartree-Fock mean field and single particle states are used to implement a completely SCRPA with Skyrme-type interactions. The Hamiltonian is diagonalised within a model space using five Skyrme parameter sets, namely LNS, SkI3, SkO, SkP and SLy4. In view of the huge number of the existing Skyrme-force parameterizations, the question remains which of them provide the best description of data. The approach attempts to accurately describe the structure of the spherical even-even nucleus 208Pb. To illustrate our approach, we compared the binding energy, charge density distribution, excitation energy levels scheme with the available experimental data. Moreover, we calculated isoscalar and isovector monopole, dipole, and quadrupole transition densities and strength functions.
The numerical multiconfiguration self-consistent field approach for atoms
International Nuclear Information System (INIS)
Stiehler, Johannes
1995-12-01
The dissertation uses the Multiconfiguration Self-Consistent Field Approach to specify the electronic wave function of N electron atoms in a static electrical field. It presents numerical approaches to describe the wave functions and introduces new methods to compute the numerical Fock equations. Based on results computed with an implemented computer program the universal application, flexibility and high numerical precision of the presented approach is shown. RHF results and for the first time MCSCF results for polarizabilities and hyperpolarizabilities of various states of the atoms He to Kr are discussed. In addition, an application to interpret a plasma spectrum of gallium is presented. (orig.)
Applicability of self-consistent mean-field theory
International Nuclear Information System (INIS)
Guo Lu; Sakata, Fumihiko; Zhao Enguang
2005-01-01
Within the constrained Hartree-Fock (CHF) theory, an analytic condition is derived to estimate whether a concept of the self-consistent mean field is realized in the level repulsive region. The derived condition states that an iterative calculation of the CHF equation does not converge when the quantum fluctuations coming from two-body residual interaction and quadrupole deformation become larger than a single-particle energy difference between two avoided crossing orbits. By means of numerical calculation, it is shown that the analytic condition works well for a realistic case
Self consistent field theory of virus assembly
Li, Siyu; Orland, Henri; Zandi, Roya
2018-04-01
The ground state dominance approximation (GSDA) has been extensively used to study the assembly of viral shells. In this work we employ the self-consistent field theory (SCFT) to investigate the adsorption of RNA onto positively charged spherical viral shells and examine the conditions when GSDA does not apply and SCFT has to be used to obtain a reliable solution. We find that there are two regimes in which GSDA does work. First, when the genomic RNA length is long enough compared to the capsid radius, and second, when the interaction between the genome and capsid is so strong that the genome is basically localized next to the wall. We find that for the case in which RNA is more or less distributed uniformly in the shell, regardless of the length of RNA, GSDA is not a good approximation. We observe that as the polymer-shell interaction becomes stronger, the energy gap between the ground state and first excited state increases and thus GSDA becomes a better approximation. We also present our results corresponding to the genome persistence length obtained through the tangent-tangent correlation length and show that it is zero in case of GSDA but is equal to the inverse of the energy gap when using SCFT.
Self-consistent field with pseudowavefunctions
International Nuclear Information System (INIS)
Szasz, L.
1976-01-01
A computational method is given in which the energy of an atom is computed by using pseudowavefunctions only. The method centers on a model energy expression E/sub M/ which is similar to the Hartree--Fock energy expression, but contains only pseudowavefunctions. A theorem is proved according to which the Hartree--Fock orbitals can be transformed by a linear transformation into a set of uniquely defined pseudowavefunctions which have the property that, when substituted into E/sub M/, this quantity will closely approximate the Hartree--Fock energy E/sub F/. The new method is then formulated by identifying the total energy of an atom with the minimum of E/sub M/. Application of the energy minimum principle leads to a set of equations for the pseudowavefunctions which are similar to but simpler than the Hartree--Fock equations. These equations contain pseudopotentials for which explicit expressions are derived. The possibility of replacing these pseudopotentials by simpler model potentials is discussed, and the criteria for the selection of the model potential are outlined
Valence nucleons in self-consistent fields
International Nuclear Information System (INIS)
Di Toro, M.; Lomnitz-Adler, J.
1978-01-01
An iterative approach to determine directly the best Hartree-Fock one-body density rho is extended by expressing rho in terms of a core and a valence part and allowing for general crossings of occupied and unoccupied levels in the valence part. Results are shown for 152 Sm and a microscopic analysis of the core structure of deformed light nuclei is carried out. (author)
Self-consistent normal ordering of gauge field theories
International Nuclear Information System (INIS)
Ruehl, W.
1987-01-01
Mean-field theories with a real action of unconstrained fields can be self-consistently normal ordered. This leads to a considerable improvement over standard mean-field theory. This concept is applied to lattice gauge theories. First an appropriate real action mean-field theory is constructed. The equations determining the Gaussian kernel necessary for self-consistent normal ordering of this mean-field theory are derived. (author). 4 refs
Energy Technology Data Exchange (ETDEWEB)
Stiehler, Johannes
1995-12-15
The dissertation uses the Multiconfiguration Self-Consistent Field Approach to specify the electronic wave function of N electron atoms in a static electrical field. It presents numerical approaches to describe the wave functions and introduces new methods to compute the numerical Fock equations. Based on results computed with an implemented computer program the universal application, flexibility and high numerical precision of the presented approach is shown. RHF results and for the first time MCSCF results for polarizabilities and hyperpolarizabilities of various states of the atoms He to Kr are discussed. In addition, an application to interpret a plasma spectrum of gallium is presented. (orig.)
Parquet equations for numerical self-consistent-field theory
International Nuclear Information System (INIS)
Bickers, N.E.
1991-01-01
In recent years increases in computational power have provided new motivation for the study of self-consistent-field theories for interacting electrons. In this set of notes, the so-called parquet equations for electron systems are derived pedagogically. The principal advantages of the parquet approach are outlined, and its relationship to simpler self-consistent-field methods, including the Baym-Kadanoff technique, is discussed in detail. (author). 14 refs, 9 figs
Exotic nuclei in self-consistent mean-field models
International Nuclear Information System (INIS)
Bender, M.; Rutz, K.; Buervenich, T.; Reinhard, P.-G.; Maruhn, J. A.; Greiner, W.
1999-01-01
We discuss two widely used nuclear mean-field models, the relativistic mean-field model and the (nonrelativistic) Skyrme-Hartree-Fock model, and their capability to describe exotic nuclei with emphasis on neutron-rich tin isotopes and superheavy nuclei. (c) 1999 American Institute of Physics
Anguiano, M.; Lallena, A. M.; Co', G.; De Donno, V.
2014-02-01
In this work we test the validity of a Hartree-Fock plus Bardeen-Cooper-Schrieffer model in which a finite-range interaction is used in the two steps of the calculation by comparing the results obtained to those found in fully self-consistent Hartree-Fock-Bogoliubov calculations using the same interaction. Specifically, we consider the Gogny-type D1S and D1M forces. We study a wide range of spherical nuclei, far from the stability line, in various regions of the nuclear chart, from oxygen to tin isotopes. We calculate various quantities related to the ground state properties of these nuclei, such as binding energies, radii, charge and density distributions, and elastic electron scattering cross sections. The pairing effects are studied by direct comparison with the Hartree-Fock results. Despite its relative simplicity, in most cases, our model provides results very close to those of the Hartree-Fock-Bogoliubov calculations, and it reproduces the empirical evidence of pairing effects rather well in the nuclei investigated.
Mean-field theory and self-consistent dynamo modeling
International Nuclear Information System (INIS)
Yoshizawa, Akira; Yokoi, Nobumitsu
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)
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...... to be convergent in the whole frequency region. This was achieved through the incorporation of phenomenological damping factors that lead to complex response function values....
On the hydrodynamic limit of self-consistent field equations
International Nuclear Information System (INIS)
Pauli, H.C.
1980-01-01
As an approximation to the nuclear many-body problem, the hydrodynamical limit of self-consistent field equations is worked out and applied to the treatment of vibrational and rotational motion. Its validity is coupled to the value of a smallness parameter, behaving as 20Asup(-2/3) with the number of nucleons. For finite nuclei, this number is not small enough as compared to 1, and indeed one observes a discrepancy of roughly a factor of 5 between the hydrodynamic frequencies and the relevant experimental numbers. (orig.)
Multiconfigurational self-consistent reaction field theory for nonequilibrium solvation
DEFF Research Database (Denmark)
Mikkelsen, Kurt V.; Cesar, Amary; Ågren, Hans
1995-01-01
electronic structure whereas the inertial polarization vector is not necessarily in equilibrium with the actual electronic structure. The electronic structure of the compound is described by a correlated electronic wave function - a multiconfigurational self-consistent field (MCSCF) wave function. This wave......, 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...
Self-consistent mean-field models for nuclear structure
International Nuclear Information System (INIS)
Bender, Michael; Heenen, Paul-Henri; Reinhard, Paul-Gerhard
2003-01-01
The authors review the present status of self-consistent mean-field (SCMF) models for describing nuclear structure and low-energy dynamics. These models are presented as effective energy-density functionals. The three most widely used variants of SCMF's based on a Skyrme energy functional, a Gogny force, and a relativistic mean-field Lagrangian are considered side by side. The crucial role of the treatment of pairing correlations is pointed out in each case. The authors discuss other related nuclear structure models and present several extensions beyond the mean-field model which are currently used. Phenomenological adjustment of the model parameters is discussed in detail. The performance quality of the SCMF model is demonstrated for a broad range of typical applications
Self-consistent equilibria in cylindrical reversed-field pinch
International Nuclear Information System (INIS)
Lo Surdo, C.; Paccagnella, R.; Guo, S.
1995-03-01
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 ε t , is expressed as a homogeneous transform of the magnetic field B of degree 1, ε t =(α) (B), with α≡a given 2-nd rank tensor, homogeneous of degree 0 in B and generally depending on the plasma state; b) ε 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 α and the resistivity tensor η are isotropic and constant, the magnetic field is force-free with abnormality equal to αη 0 /η, in the limit of vanishing β; 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)
A new mixed self-consistent field procedure
Alvarez-Ibarra, A.; Köster, A. M.
2015-10-01
A new approach for the calculation of three-centre electronic repulsion integrals (ERIs) is developed, implemented and benchmarked in the framework of auxiliary density functional theory (ADFT). The so-called mixed self-consistent field (mixed SCF) divides the computationally costly ERIs in two sets: far-field and near-field. Far-field ERIs are calculated using the newly developed double asymptotic expansion as in the direct SCF scheme. Near-field ERIs are calculated only once prior to the SCF procedure and stored in memory, as in the conventional SCF scheme. Hence the name, mixed SCF. The implementation is particularly powerful when used in parallel architectures, since all RAM available are used for near-field ERI storage. In addition, the efficient distribution algorithm performs minimal intercommunication operations between processors, avoiding a potential bottleneck. One-, two- and three-dimensional systems are used for benchmarking, showing substantial time reduction in the ERI calculation for all of them. A Born-Oppenheimer molecular dynamics calculation for the Na+55 cluster is also shown in order to demonstrate the speed-up for small systems achievable with the mixed SCF. Dedicated to Sourav Pal on the occasion of his 60th birthday.
First principles molecular dynamics without self-consistent field optimization
International Nuclear Information System (INIS)
Souvatzis, Petros; Niklasson, Anders M. N.
2014-01-01
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
Higher order alchemical derivatives from coupled perturbed self-consistent field theory.
Lesiuk, Michał; Balawender, Robert; Zachara, Janusz
2012-01-21
We present an analytical approach to treat higher order derivatives of Hartree-Fock (HF) and Kohn-Sham (KS) density functional theory energy in the Born-Oppenheimer approximation with respect to the nuclear charge distribution (so-called alchemical derivatives). Modified coupled perturbed self-consistent field theory is used to calculate molecular systems response to the applied perturbation. Working equations for the second and the third derivatives of HF/KS energy are derived. Similarly, analytical forms of the first and second derivatives of orbital energies are reported. The second derivative of Kohn-Sham energy and up to the third derivative of Hartree-Fock energy with respect to the nuclear charge distribution were calculated. Some issues of practical calculations, in particular the dependence of the basis set and Becke weighting functions on the perturbation, are considered. For selected series of isoelectronic molecules values of available alchemical derivatives were computed and Taylor series expansion was used to predict energies of the "surrounding" molecules. Predicted values of energies are in unexpectedly good agreement with the ones computed using HF/KS methods. Presented method allows one to predict orbital energies with the error less than 1% or even smaller for valence orbitals. © 2012 American Institute of Physics
International Nuclear Information System (INIS)
Hodge, W.L. Jr.
1976-01-01
A multielectron transition is an atomic transition in which two or three electrons change their states and a single photon is emitted. Although the mechanism was postulated in the thirties and observed in optical spectra, little research has been done since then. Experiments using heavy ion accelerators have measured satellite lines lower in energy than the Kα 12 energy and higher in energy than the Kβ satellite structure. These transitions are multielectron transitions. Experimental spectra of x-ray transitions induced by heavy ion bombardment are presented, and the experimental energies are compared to Hartree-Fock transition energies. The transitions observed lower in energy than the Kα line are two electron--one photon radiative Auger and three electron--one photon radiative electron rearrangement transitions. Experimental data taken at other laboratories have measured satellite lines higher in energy than the Kβ satellite structure. Relativistic Dirac-Fock transition energies will be compared to the experimental energies and the transitions will be shown to be two electron--one photon x-ray transitions. Heavy ion bombardment creates multiple inner shell vacancies so numerous that the satellite lines can be more intense than the diagram lines. Theoretical transition energies from five different self-consistent field atomic physics computer programs will be compared to the Kα satellite and Kα hypersatellite transitions of calcium. Transition energies from Declaux's relativistic Dirac-Fock program will be compared to the diagram lines of uranium and to other theoretical K x-ray transition energies of Z = 120. A discussion of how to calculate the term energies of a given configuration using the Slater F and G integrals is included
Mean fields and self consistent normal ordering of lattice spin and gauge field theories
International Nuclear Information System (INIS)
Ruehl, W.
1986-01-01
Classical Heisenberg spin models on lattices possess mean field theories that are well defined real field theories on finite lattices. These mean field theories can be self consistently normal ordered. This leads to a considerable improvement over standard mean field theory. This concept is carried over to lattice gauge theories. We construct first an appropriate real mean field theory. The equations determining the Gaussian kernel necessary for self-consistent normal ordering of this mean field theory are derived. (orig.)
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.
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...
Generalized molecular orbital theory: a limited multiconfiguration self-consistent-field-theory
International Nuclear Information System (INIS)
Hall, M.B.
1981-01-01
The generalized molecular orbital (GMO) approach is a limited type of multiconfiguration self-consistent-field (MCSCF) calculation which divides the orbitals of a closed shell molecule into four shells: doubly occupied, strongly occupied, weakly occupied, and unoccupied. The orbitals within each shell have the same occupation number and are associated with the same Fock operator. Thus, the orbital optimization is ideally suited to solution via a coupling operator. The determination of the orbitals is followed by a configuration interaction (CI) calculation within the strongly and weakly occupied shells. Results for BH 3 show a striking similarity between the GMO's and the natural orbitals (NO's) from an all singles and doubles CI calculation. Although the GMO approach would not be accurate for an entire potential surface, results for spectroscopic constants of N 2 show that it is suitable near the equilibrium geometry. This paper describes the use of the GMO technique to determine the primary orbital space, but a potentially important application may be in the determination of a secondary orbital space following a more accurate MCSCF determination of the primary space
International Nuclear Information System (INIS)
Lino, A.T.; Takahashi, E.K.; Leite, J.R.; Ferraz, A.C.
1988-01-01
The band structure of metallic sodium is calculated, using for the first time the self-consistent field variational cellular method. In order to implement the self-consistency in the variational cellular theory, the crystal electronic charge density was calculated within the muffin-tin approximation. The comparison between our results and those derived from other calculations leads to the conclusion that the proposed self-consistent version of the variational cellular method is fast and accurate. (author) [pt
Coulomb correlations in many-electron systems on the level of self-consistent fields
International Nuclear Information System (INIS)
Warken, M.
1991-06-01
It was the aim of this thesis to show means and ways, in order to regard Coulomb correlation already on the SCF level. As mean to facilitate this general averaged fields should serve. For this first in chapter I was shown, how by means of suitable gauge fixings terms into effective potentials of the Hartree-Fock or g-Hartree type are introduced, which permit an interpretation as correlation density or as effective coupling constant. The following considerations were exemplarily performed on the cases g-Hartree (in Coulomb gauge) and on f-Hartree-Fock. (orig./HSI) [de
Doubly self-consistent field theory of grafted polymers under simple shear in steady state
International Nuclear Information System (INIS)
Suo, Tongchuan; Whitmore, Mark D.
2014-01-01
We present a generalization of the numerical self-consistent mean-field theory of polymers to the case of grafted polymers under simple shear. The general theoretical framework is presented, and then applied to three different chain models: rods, Gaussian chains, and finitely extensible nonlinear elastic (FENE) chains. The approach is self-consistent at two levels. First, for any flow field, the polymer density profile and effective potential are calculated self-consistently in a manner similar to the usual self-consistent field theory of polymers, except that the calculation is inherently two-dimensional even for a laterally homogeneous system. Second, through the use of a modified Brinkman equation, the flow field and the polymer profile are made self-consistent with respect to each other. For all chain models, we find that reasonable levels of shear cause the chains to tilt, but it has very little effect on the overall thickness of the polymer layer, causing a small decrease for rods, and an increase of no more than a few percent for the Gaussian and FENE chains. Using the FENE model, we also probe the individual bond lengths, bond correlations, and bond angles along the chains, the effects of the shear on them, and the solvent and bonded stress profiles. We find that the approximations needed within the theory for the Brinkman equation affect the bonded stress, but none of the other quantities
International Nuclear Information System (INIS)
Hoffmann, M.R.; Laidig, W.D.; Kim, K.S.; Fox, D.J.; Schaefer, H.F. III
1984-01-01
For equilateral triangle geometries (point group D/sub 3h/), the C 3 H 3 radical has a degenerate 2 E'' electronic ground state. Although the 2 A 2 and 2 B 1 components separate in energy for C/sub 2v/ geometries, these two components should have identical energies for equilateral triangle structures. In fact, when approximate wave functions are used and the orbitals not required to transform according to the D/sub 3h/ irreducible representations, an energy separation between the 2 A 2 and 2 B 1 components is observed. At the single configuration self-consistent field (SCF) level of theory this separation is 2.8 kcal with a double-zeta basis set and 2.4 kcal with double-zeta plus polarization. It has been demonstrated that this spurious separation may be greatly reduced using multiconfiguration self-consistent field (up to 7474 variationally optimum configurations) and configuration interaction (up to 60 685 space and spin adapted configurations) techniques. Configurations differing by three and four electrons from the Hartree--Fock reference function are found necessary to reduce the 2 A 2 - 2 B 1 separation to below 0.5 kcal
Functional approach to a time-dependent self-consistent field theory
International Nuclear Information System (INIS)
Reinhardt, H.
1979-01-01
The time-dependent Hartree-Fock approximation is formulated within the path integral approach. It is shown that by a suitable choice of the collective field the classical equation of motion of the collective field coincides with the time-dependent Hartree (TDH) equation. The consideration is restricted to the TDH equation, since the exchange terms do not appear in the functional approach on the same footing as the direct terms
Vibrational multiconfiguration self-consistent field theory: implementation and test calculations.
Heislbetz, Sandra; Rauhut, Guntram
2010-03-28
A state-specific vibrational multiconfiguration self-consistent field (VMCSCF) approach based on a multimode expansion of the potential energy surface is presented for the accurate calculation of anharmonic vibrational spectra. As a special case of this general approach vibrational complete active space self-consistent field calculations will be discussed. The latter method shows better convergence than the general VMCSCF approach and must be considered the preferred choice within the multiconfigurational framework. Benchmark calculations are provided for a small set of test molecules.
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)
Self-consistent-field calculations of proteinlike incorporations in polyelectrolyte complex micelles
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
The accuracy of the time-dependent self-consistent-field approximation for inelastic collisions
DEFF Research Database (Denmark)
Henriksen, Niels Engholm; Billing, Gert D.; Hansen, Flemming Yssing
1992-01-01
We study the accuracy of the time-dependent self-consistent-field approximation for collinear inelastic collisions between an atom and a diatomic molecule. Individual state-to-state transition probabilities, total energy transfer. and the global description of the wavefunction is considered...
Lauw, Y.; Leermakers, F.A.M.; Cohen Stuart, M.A.
2007-01-01
The persistence length of a wormlike micelle composed of ionic surfactants CnEmXk in an aqueous solvent is predicted by means of the self-consistent-field theory where CnEm is the conventional nonionic surfactant and X-k is an additional sequence of k weakly charged (pH-dependent) segments. By
Screening effects in a polyelectrolyte brush: self-consistent-field theory
Zhulina, E.B.; Klein Wolterink, J.; Borisov, O.V.
2000-01-01
We have developed an analytical self-consistent-field (SCF) theory describing conformations of weakly charged polyelectrolyte chains tethered to the solid-liquid interface and immersed in a solution of low molecular weight salt. Depending on the density of grafting of the polyelectrolytes to the
Self-consistent field theory of protein adsorption in a non-Gaussian polyelectrolyte brush
Biesheuvel, P.M.; Leermakers, F.A.M.; Stuart, M.A.C.
2006-01-01
To describe adsorption of globular protein molecules in a polyelectrolyte brush we use the strong-stretching approximation of the Edwards self-consistent field equation, combined with corrections for a non-Gaussian brush. To describe chemical potentials in this mixture of (globular) species of
Martínez-Veracoechea, Francisco J.; Escobedo, Fernando A.
2009-01-01
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
Macroscopic self-consistent model for external-reflection near-field microscopy
International Nuclear Information System (INIS)
Berntsen, S.; Bozhevolnaya, E.; Bozhevolnyi, S.
1993-01-01
The self-consistent macroscopic approach based on the Maxwell equations in two-dimensional geometry is developed to describe tip-surface interaction in external-reflection near-field microscopy. The problem is reduced to a single one-dimensional integral equation in terms of the Fourier components of the field at the plane of the sample surface. This equation is extended to take into account a pointlike scatterer placed on the sample surface. The power of light propagating toward the detector as the fiber mode is expressed by using the self-consistent field at the tip surface. Numerical results for trapezium-shaped tips are presented. The authors show that the sharper tip and the more confined fiber mode result in better resolution of the near-field microscope. Moreover, it is found that the tip-surface distance should not be too small so that better resolution is ensured. 14 refs., 10 figs
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...... the memory used by the largest nonrelativistic calculation in the equivalent basis, due to the complex arithmetic. The feasibility of the calculations is then determined more by the disk space for storage of integrals and N-particle expansion vectors....
Communication: A difference density picture for the self-consistent field ansatz
Energy Technology Data Exchange (ETDEWEB)
Parrish, Robert M.; Liu, Fang; Martínez, Todd J., E-mail: toddjmartinez@gmail.com [Department of Chemistry and the PULSE Institute, Stanford University, Stanford, California 94305 (United States); SLAC National Accelerator Laboratory, Menlo Park, California 94025 (United States)
2016-04-07
We formulate self-consistent field (SCF) theory in terms of an interaction picture where the working variable is the difference density matrix between the true system and a corresponding superposition of atomic densities. As the difference density matrix directly represents the electronic deformations inherent in chemical bonding, this “difference self-consistent field (dSCF)” picture provides a number of significant conceptual and computational advantages. We show that this allows for a stable and efficient dSCF iterative procedure with wholly single-precision Coulomb and exchange matrix builds. We also show that the dSCF iterative procedure can be performed with aggressive screening of the pair space. These approximations are tested and found to be accurate for systems with up to 1860 atoms and >10 000 basis functions, providing for immediate overall speedups of up to 70% in the heavily optimized TERACHEM SCF implementation.
Communication: A difference density picture for the self-consistent field ansatz
International Nuclear Information System (INIS)
Parrish, Robert M.; Liu, Fang; Martínez, Todd J.
2016-01-01
We formulate self-consistent field (SCF) theory in terms of an interaction picture where the working variable is the difference density matrix between the true system and a corresponding superposition of atomic densities. As the difference density matrix directly represents the electronic deformations inherent in chemical bonding, this “difference self-consistent field (dSCF)” picture provides a number of significant conceptual and computational advantages. We show that this allows for a stable and efficient dSCF iterative procedure with wholly single-precision Coulomb and exchange matrix builds. We also show that the dSCF iterative procedure can be performed with aggressive screening of the pair space. These approximations are tested and found to be accurate for systems with up to 1860 atoms and >10 000 basis functions, providing for immediate overall speedups of up to 70% in the heavily optimized TERACHEM SCF implementation.
Communication: A difference density picture for the self-consistent field ansatz
Parrish, Robert M.; Liu, Fang; Martínez, Todd J.
2016-04-01
We formulate self-consistent field (SCF) theory in terms of an interaction picture where the working variable is the difference density matrix between the true system and a corresponding superposition of atomic densities. As the difference density matrix directly represents the electronic deformations inherent in chemical bonding, this "difference self-consistent field (dSCF)" picture provides a number of significant conceptual and computational advantages. We show that this allows for a stable and efficient dSCF iterative procedure with wholly single-precision Coulomb and exchange matrix builds. We also show that the dSCF iterative procedure can be performed with aggressive screening of the pair space. These approximations are tested and found to be accurate for systems with up to 1860 atoms and >10 000 basis functions, providing for immediate overall speedups of up to 70% in the heavily optimized TeraChem SCF implementation.
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.
Energy Technology Data Exchange (ETDEWEB)
Hahn, Y.K., E-mail: ykhahn22@verizon.net
2014-12-15
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. - Highlights: • First extension of HF to scattering states, with proper asymptotic conditions. • Orbital equations with asymptotic sources and integrable orbital solutions. • Construction of self-averaged potentials, and orbital energy fixing. • Channel coupling and configuration mixing, involving the new orbitals. • Critical evaluation of the
Energy Technology Data Exchange (ETDEWEB)
Granovsky, Alexander A., E-mail: alex.granovsky@gmail.com [Firefly project, Moscow, 117593 Moscow (Russian Federation)
2015-12-21
We present a new, very efficient semi-numerical approach for the computation of state-specific nuclear gradients of a generic state-averaged multi-configuration self consistent field wavefunction. Our approach eliminates the costly coupled-perturbed multi-configuration Hartree-Fock step as well as the associated integral transformation stage. The details of the implementation within the Firefly quantum chemistry package are discussed and several sample applications are given. The new approach is routinely applicable to geometry optimization of molecular systems with 1000+ basis functions using a standalone multi-core workstation.
International Nuclear Information System (INIS)
Granovsky, Alexander A.
2015-01-01
We present a new, very efficient semi-numerical approach for the computation of state-specific nuclear gradients of a generic state-averaged multi-configuration self consistent field wavefunction. Our approach eliminates the costly coupled-perturbed multi-configuration Hartree-Fock step as well as the associated integral transformation stage. The details of the implementation within the Firefly quantum chemistry package are discussed and several sample applications are given. The new approach is routinely applicable to geometry optimization of molecular systems with 1000+ basis functions using a standalone multi-core workstation
Granovsky, Alexander A
2015-12-21
We present a new, very efficient semi-numerical approach for the computation of state-specific nuclear gradients of a generic state-averaged multi-configuration self consistent field wavefunction. Our approach eliminates the costly coupled-perturbed multi-configuration Hartree-Fock step as well as the associated integral transformation stage. The details of the implementation within the Firefly quantum chemistry package are discussed and several sample applications are given. The new approach is routinely applicable to geometry optimization of molecular systems with 1000+ basis functions using a standalone multi-core workstation.
Self-consistent particle distribution of a bunched beam in RF field
Batygin, Y K
2002-01-01
An analytical solution for the self-consistent particle equilibrium distribution in an RF field with transverse focusing is found. The solution is attained in the approximation of a high brightness beam. The distribution function in phase space is determined as a stationary function of the energy integral. Equipartitioning of the beam distribution between degrees of freedom follows directly from the choice of the stationary distribution function. Analytical expressions for r-z equilibrium beam profile and maximum beam current in RF field are obtained.
Ma, Manman; Xu, Zhenli
2014-12-28
Electrostatic correlations and variable permittivity of electrolytes are essential for exploring many chemical and physical properties of interfaces in aqueous solutions. We propose a continuum electrostatic model for the treatment of these effects in the framework of the self-consistent field theory. The model incorporates a space- or field-dependent dielectric permittivity and an excluded ion-size effect for the correlation energy. This results in a self-energy modified Poisson-Nernst-Planck or Poisson-Boltzmann equation together with state equations for the self energy and the dielectric function. We show that the ionic size is of significant importance in predicting a finite self energy for an ion in an inhomogeneous medium. Asymptotic approximation is proposed for the solution of a generalized Debye-Hückel equation, which has been shown to capture the ionic correlation and dielectric self energy. Through simulating ionic distribution surrounding a macroion, the modified self-consistent field model is shown to agree with particle-based Monte Carlo simulations. Numerical results for symmetric and asymmetric electrolytes demonstrate that the model is able to predict the charge inversion at high correlation regime in the presence of multivalent interfacial ions which is beyond the mean-field theory and also show strong effect to double layer structure due to the space- or field-dependent dielectric permittivity.
Self-consistent field model for strong electrostatic correlations and inhomogeneous dielectric media
Energy Technology Data Exchange (ETDEWEB)
Ma, Manman, E-mail: mmm@sjtu.edu.cn; Xu, Zhenli, E-mail: xuzl@sjtu.edu.cn [Department of Mathematics, Institute of Natural Sciences, and MoE Key Laboratory of Scientific and Engineering Computing, Shanghai Jiao Tong University, Shanghai 200240 (China)
2014-12-28
Electrostatic correlations and variable permittivity of electrolytes are essential for exploring many chemical and physical properties of interfaces in aqueous solutions. We propose a continuum electrostatic model for the treatment of these effects in the framework of the self-consistent field theory. The model incorporates a space- or field-dependent dielectric permittivity and an excluded ion-size effect for the correlation energy. This results in a self-energy modified Poisson-Nernst-Planck or Poisson-Boltzmann equation together with state equations for the self energy and the dielectric function. We show that the ionic size is of significant importance in predicting a finite self energy for an ion in an inhomogeneous medium. Asymptotic approximation is proposed for the solution of a generalized Debye-Hückel equation, which has been shown to capture the ionic correlation and dielectric self energy. Through simulating ionic distribution surrounding a macroion, the modified self-consistent field model is shown to agree with particle-based Monte Carlo simulations. Numerical results for symmetric and asymmetric electrolytes demonstrate that the model is able to predict the charge inversion at high correlation regime in the presence of multivalent interfacial ions which is beyond the mean-field theory and also show strong effect to double layer structure due to the space- or field-dependent dielectric permittivity.
Lopsidedness of Self-consistent Galaxies Caused by the External Field Effect of Clusters
Energy Technology Data Exchange (ETDEWEB)
Wu, Xufen [CAS Key Laboratory for Research in Galaxies and Cosmology, Department of Astronomy, University of Science and Technology of China, Hefei, 230026 (China); Wang, Yougang [Key Laboratory of Computational Astrophysics, National Astronomical Observatories, Chinese Academy of Sciences, Beijing, 100012 (China); Feix, Martin [CNRS, UMR 7095 and UPMC, Institut d’Astrophysique de Paris, 98 bis Boulevard Arago, F-75014 Paris (France); Zhao, HongSheng, E-mail: xufenwu@ustc.edu.cn [School of Physics and Astronomy, University of St Andrews, North Haugh, Fife, KY16 9SS (United Kingdom)
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.
Lopsidedness of Self-consistent Galaxies Caused by the External Field Effect of Clusters
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.
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.
Pathological behavior of the open-shell restricted self-consistent-field equations
International Nuclear Information System (INIS)
Moscardo, F.; Alvarez-Collado, J.R.
1979-01-01
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
Alfven-wave particle interaction in finite-dimensional self-consistent field model
International Nuclear Information System (INIS)
Padhye, N.; Horton, W.
1998-01-01
A low-dimensional Hamiltonian model is derived for the acceleration of ions in finite amplitude Alfven waves in a finite pressure plasma sheet. The reduced low-dimensional wave-particle Hamiltonian is useful for describing the reaction of the accelerated ions on the wave amplitudes and phases through the self-consistent fields within the envelope approximation. As an example, the authors show for a single Alfven wave in the central plasma sheet of the Earth's geotail, modeled by the linear pinch geometry called the Harris sheet, the time variation of the wave amplitude during the acceleration of fast protons
A simple model of the plasma deflagration gun including self-consistent electric and magnetic fields
International Nuclear Information System (INIS)
Enloe, C.L.; Reinovsky, R.E.
1985-01-01
At the Air Force Weapons Laboratory, interest has continued for some time in energetic plasma injectors. A possible scheme for such a device is the plasma deflagration gun. When the question arose whether it would be possible to scale a deflagration gun to the multi-megajoule energy level, it became clear that a scaling law which described the fun as a circuit element and allowed one to confidently scale gun parameters would be required. The authors sought to develop a scaling law which self-consistently described the current, magnetic field, and velocity profiles in the gun. They based this scaling law on plasma parameters exclusively, abandoning the fluid approach
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.
Analytical free energy gradient for the molecular Ornstein-Zernike self-consistent-field method
Directory of Open Access Journals (Sweden)
N.Yoshida
2007-09-01
Full Text Available An analytical free energy gradient for the molecular Ornstein-Zernike self-consistent-field (MOZ-SCF method is presented. MOZ-SCF theory is one of the theories to considering the solvent effects on the solute electronic structure in solution. [Yoshida N. et al., J. Chem. Phys., 2000, 113, 4974] Molecular geometries of water, formaldehyde, acetonitrile and acetone in water are optimized by analytical energy gradient formula. The results are compared with those from the polarizable continuum model (PCM, the reference interaction site model (RISM-SCF and the three dimensional (3D RISM-SCF.
Self-consistent field theory of polymer-ionic molecule complexation
Nakamura, Issei; Shi, An-Chang
2010-01-01
A self-consistent field theory is developed for polymers that are capable of binding small ionic molecules (adsorbates). The polymer-ionic molecule association is described by Ising-like binding variables, C_(i)^(a)(kΔ)(= 0 or 1), whose average determines the number of adsorbed molecules, nBI. Polymer gelation can occur through polymer-ionic molecule complexation in our model. For polymer-polymer cross-links through the ionic molecules, three types of solutions for nBI are obtained, depending...
DEFF Research Database (Denmark)
Ruud, Kenneth; Helgaker, Trygve; Kobayashi, Rika
1994-01-01
to corresponding individual gauges for localized orbitals (IGLO) results. The London results show better basis set convergence than IGLO, especially for heavier atoms. It is shown that the choice of active space is crucial for determination of accurate nuclear shielding constants.......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...
Bosons system with finite repulsive interaction: self-consistent field method
International Nuclear Information System (INIS)
Renatino, M.M.B.
1983-01-01
Some static properties of a boson system (T = zero degree Kelvin), under the action of a repulsive potential are studied. For the repulsive potential, a model was adopted consisting of a region where it is constant (r c ), and a decay as 1/r (r > r c ). The self-consistent field approximation used takes into account short range correlations through a local field corrections, which leads to an effective field. The static structure factor S(q-vector) and the effective potential ψ(q-vector) are obtained through a self-consistent calculation. The pair-correlation function g(r-vector) and the energy of the collective excitations E(q-vector) are also obtained, from the structure factor. The density of the system and the parameters of the repulsive potential, that is, its height and the size of the constant region were used as variables for the problem. The results obtained for S(q-vector), g(r-vector) and E(q-vector) for a fixed ratio r o /r c and a variable λ, indicates the raising of a system structure, which is more noticeable when the potential became more repulsive. (author)
Arneitz, P.; Leonhardt, R.; Fabian, K.; Egli, R.
2017-12-01
Historical and paleomagnetic data are the two main sources of information about the long-term geomagnetic field evolution. Historical observations extend to the late Middle Ages, and prior to the 19th century, they consisted mainly of pure declination measurements from navigation and orientation logs. Field reconstructions going back further in time rely solely on magnetization acquired by rocks, sediments, and archaeological artefacts. The combined dataset is characterized by a strongly inhomogeneous spatio-temporal distribution and highly variable data reliability and quality. Therefore, an adequate weighting of the data that correctly accounts for data density, type, and realistic error estimates represents the major challenge for an inversion approach. Until now, there has not been a fully self-consistent geomagnetic model that correctly recovers the variation of the geomagnetic dipole together with the higher-order spherical harmonics. Here we present a new geomagnetic field model for the last 4 kyrs based on historical, archeomagnetic and volcanic records. The iterative Bayesian inversion approach targets the implementation of reliable error treatment, which allows different record types to be combined in a fully self-consistent way. Modelling results will be presented along with a thorough analysis of model limitations, validity and sensitivity.
Self-consistent neutral point current and fields from single particle dynamics
International Nuclear Information System (INIS)
Martin, R.F. Jr.
1988-01-01
In order to begin to build a global model of the magnetotail-auroral region interaction, it is of interest to understand the role of neutral points as potential centers of particle energization in the tail. In this paper, the single particle current is calculated near a magnetic neutral point with magnetotail properties. This is balanced with the Ampere's law current producing the magnetic field to obtain the self-consistent electric field for the problem. Also calculated is the current-electric field relationship and, in the regime where this relation is linear, an effective conductivity. Results for these macroscopic quantities are surprisingly similar to the values calculated for a constant normal field current sheet geometry. Application to magnetotail modeling is discussed. 11 references
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.
Cheng, Shengfeng; Wen, Chengyuan; Egorov, Sergei
2015-03-01
Molecular dynamics simulations and self-consistent field theory calculations are employed to study the interactions between a nanoparticle and a polymer brush at various densities of chains grafted to a plane. Simulations with both implicit and explicit solvent are performed. In either case the nanoparticle is loaded to the brush at a constant velocity. Then a series of simulations are performed to compute the force exerted on the nanoparticle that is fixed at various distances from the grafting plane. The potential of mean force is calculated and compared to the prediction based on a self-consistent field theory. Our simulations show that the explicit solvent leads to effects that are not captured in simulations with implicit solvent, indicating the importance of including explicit solvent in molecular simulations of such systems. Our results also demonstrate an interesting correlation between the force on the nanoparticle and the density profile of the brush. We gratefully acknowledge the support of NVIDIA Corporation with the donation of the Tesla K40 GPU used for this research.
A self-consistent mean field theory for diffusion in alloys
International Nuclear Information System (INIS)
Nastar, M.; Barbe, V.
2007-01-01
Starting from a microscopic model of the atomic transport via vacancies and interstitials in alloys, a self-consistent mean field (SCMF) kinetic theory yields the phenomenological coefficients L ij . In this theory, kinetic correlations are accounted for through a set of effective interactions within a non-equilibrium distribution function of the system. The introduction of a master equation describing the evolution with time of the distribution function and its moments leads to general self-consistent kinetic equations. The L ij of a face centered cubic alloy are calculated using the kinetic equations of Nastar (M. Nastar, Philos. Mag., 2005, 85, 3767, ref. 1) derived from a microscopic broken bond model of the vacancy jump frequency. A first approximation leads to an analytical expression of the L ij and a second approximation to a better agreement with the Monte Carlo simulations. A change of sign of the L ij is studied as a function of the microscopic parameters of the jump frequency. The L ij of a cubic centered alloy obtained for the complex diffusion mechanism of the dumbbell configuration of the interstitial are used to study the effect of an on-site rotation of the dumbbell on the transport. (authors)
Studies of self-consistent field structure in a quasi-optical gyrotron
International Nuclear Information System (INIS)
Antonsen, T.M. Jr.
1993-04-01
The presence of an electron beam in a quasi-optical gyrotron cavity alters the structure of the fields from that of the empty cavity. A computer code has been written which calculates this alteration for either an electron beam or a thin dielectric tube placed in the cavity. Experiments measuring the quality factor of such a cavity performed for the case of a dielectric tube and the results agree with the predictions of the code. Simulations of the case of an electron beam indicate that self-consistent effects can be made small in that almost all the power leaves the cavity in a symmetric gaussian-like mode provided the resonator parameters are chosen carefully. (author) 6 figs., 1 tab., 13 refs
Second-Order Perturbation Theory for Generalized Active Space Self-Consistent-Field Wave Functions.
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.
Self-consistent equilibrium in a cylindrical, dissipative reverse field pinch
International Nuclear Information System (INIS)
Guo, S.C.; Paccagnella, R.
1994-01-01
One of the authors (C.L.S.) recently proposed a dissipative model to self-consistently solve the equilibrium problem in a free-boundary plasma column under cylindrical symmetry. In the present paper, on one hand the problem is strongly specialized to circular symmetry and to Ohm's and Fourier's laws without off-diagonal contributions; on the other hand, it is generalized by adding a dynamo effective electric field E d in Ohm's law, based on the standard turbulent model. This seems appropriate enough to study RFP equilibria, since it is well known that a stationary and cylindrically symmetric RFP is incompatible with a classical Ohm's law. Reasonably, only numerical solutions are expected to be accessible in general; but the further simplified problem with scalar and constant electric resistivity and constant dynamo coefficient α (E d =αB) can be solved analytically by elementary means. (author) 4 refs., 2 figs
International Nuclear Information System (INIS)
Nishiyama, Seiya; Providencia, Joao da; Komatsu, Takao
2007-01-01
To go beyond perturbative method in terms of variables of collective motion, using infinite-dimensional fermions, we have aimed to construct the self-consistent-field (SCF) theory, i.e., time dependent Hartree-Fock theory on associative affine Kac-Moody algebras along the soliton theory. In this paper, toward such an ultimate goal we will reconstruct a theoretical frame for a υ (external parameter)-dependent SCF method to describe more precisely the dynamics on the infinite-dimensional fermion Fock space. An infinite-dimensional fermion operator is introduced through Laurent expansion of finite-dimensional fermion operators with respect to degrees of freedom of the fermions related to a υ-dependent and a Υ-periodic potential. As an illustration, we derive explicit expressions for the Laurent coefficients of soliton solutions for sl n and for su n on infinite-dimensional Grassmannian. The associative affine Kac-Moody algebras play a crucial role to determine the dynamics on the infinite-dimensional fermion Fock space
A self-consistent mean-field approach to the dynamical symmetry breaking
International Nuclear Information System (INIS)
Kunihiro, Teiji; Hatsuda, Tetsuo.
1984-01-01
The dynamical symmetry breaking phenomena in the Nambu and Jona-Lasimio model are reexamined in the framework of a self-consistent mean-field (SCMF) theory. First, we formulate the SCMF theory in a lucid manner based on a successful decomposition of the Lagrangian into semiclassical and residual interaction parts by imposing a condition that ''the dangerous term'' in Bogoliubov's sense should vanish. Then, we show that the difference of the energy density between the super and normal phases, the correct expression of which the original authors failed to give, can be readily obtained by applying the SCMF theory. Futhermore, it is shown that the expression thus obtained is identical to that of the effective potential (E.P.) given by the path-integral method with an auxiliary field up to the one loop order in the loop expansion, then one finds a new and simple way to get the E.P. Some numerical results of the E.P. and the dynamically generated mass of fermion are also shown. As another demonstration of the powerfulness of the SCMF theory, we derive, in the Appendix, the energy density of the O(N)-phi 4 model including the higher order corrections in the sense of large N expansion. (author)
Self-consistent field theory of polymer-ionic molecule complexation.
Nakamura, Issei; Shi, An-Chang
2010-05-21
A self-consistent field theory is developed for polymers that are capable of binding small ionic molecules (adsorbates). The polymer-ionic molecule association is described by Ising-like binding variables, C(i) ((a))(kDelta)(=0 or 1), whose average determines the number of adsorbed molecules, n(BI). Polymer gelation can occur through polymer-ionic molecule complexation in our model. For polymer-polymer cross-links through the ionic molecules, three types of solutions for n(BI) are obtained, depending on the equilibrium constant of single-ion binding. Spinodal lines calculated from the mean-field free energy exhibit closed-loop regions where the homogeneous phase becomes unstable. This phase instability is driven by the excluded-volume interaction due to the single occupancy of ion-binding sites on the polymers. Moreover, sol-gel transitions are examined using a critical degree of conversion. A gel phase is induced when the concentration of adsorbates is increased. At a higher concentration of the adsorbates, however, a re-entrance from a gel phase into a sol phase arises from the correlation between unoccupied and occupied ion-binding sites. The theory is applied to a model system, poly(vinyl alcohol) and borate ion in aqueous solution with sodium chloride. Good agreement between theory and experiment is obtained.
Self-consistent Random Phase Approximation applied to a schematic model of the field theory
International Nuclear Information System (INIS)
Bertrand, Thierry
1998-01-01
The self-consistent Random Phase Approximation (SCRPA) is a method allowing in the mean-field theory inclusion of the correlations in the ground and excited states. It has the advantage of not violating the Pauli principle in contrast to RPA, that is based on the quasi-bosonic approximation; in addition, numerous applications in different domains of physics, show a possible variational character. However, the latter should be formally demonstrated. The first model studied with SCRPA is the anharmonic oscillator in the region where one of its symmetries is spontaneously broken. The ground state energy is reproduced by SCRPA more accurately than RPA, with no violation of the Ritz variational principle, what is not the case for the latter approximation. The success of SCRPA is the the same in case of ground state energy for a model mixing bosons and fermions. At the transition point the SCRPA is correcting RPA drastically, but far from this region the correction becomes negligible, both methods being of similar precision. In the deformed region in the case of RPA a spurious mode occurred due to the microscopical character of the model.. The SCRPA may also reproduce this mode very accurately and actually it coincides with an excitation in the exact spectrum
Linking lipid architecture to bilayer structure and mechanics using self-consistent field modelling
International Nuclear Information System (INIS)
Pera, H.; Kleijn, J. M.; Leermakers, F. A. M.
2014-01-01
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 c and k ¯ and the preferred monolayer curvature J 0 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 c and the area compression modulus k 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 ¯ and J 0 m can be rationalised by the concept of Israelachivili's surfactant packing parameter, and that both k ¯ and J 0 m change sign with relevant parameter changes. Although typically k ¯ 0 m ≫0, especially at low ionic strengths. We anticipate that these changes lead to unstable membranes as these become vulnerable to pore formation or disintegration into lipid disks
A finite element approach to self-consistent field theory calculations of multiblock polymers
Energy Technology Data Exchange (ETDEWEB)
Ackerman, David M. [Department of Mechanical Engineering, Iowa State University, Ames, IA 50011 (United States); Delaney, Kris; Fredrickson, Glenn H. [Materials Research Laboratory, University of California, Santa Barbara (United States); Ganapathysubramanian, Baskar, E-mail: baskarg@iastate.edu [Department of Mechanical Engineering, Iowa State University, Ames, IA 50011 (United States)
2017-02-15
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.
Self-consistent field theory for the interactions between keratin intermediate filaments
International Nuclear Information System (INIS)
Akinshina, Anna; Jambon-Puillet, Etienne; Warren, Patrick B; Noro, Massimo G
2013-01-01
Keratins are important structural proteins found in skin, hair and nails. Keratin Intermediate Filaments are major components of corneocytes, nonviable horny cells of the Stratum Corneum, the outermost layer of skin. It is considered that interactions between unstructured domains of Keratin Intermediate Filaments are the key factor in maintaining the elasticity of the skin. We have developed a model for the interactions between keratin intermediate filaments based on self-consistent field theory. The intermediate filaments are represented by charged surfaces, and the disordered terminal domains of the keratins are represented by charged heteropolymers grafted to these surfaces. We estimate the system is close to a charge compensation point where the heteropolymer grafting density is matched to the surface charge density. Using a protein model with amino acid resolution for the terminal domains, we find that the terminal chains can mediate a weak attraction between the keratin surfaces. The origin of the attraction is a combination of bridging and electrostatics. The attraction disappears when the system moves away from the charge compensation point, or when excess small ions and/or NMF-representing free amino acids are added. These results are in concordance with experimental observations, and support the idea that the interaction between keratin filaments, and ultimately in part the elastic properties of the keratin-containing tissue, is controlled by a combination of the physico-chemical properties of the disordered terminal domains and the composition of the medium in the inter-filament region
Self-consistent Bulge/Disk/Halo Galaxy Dynamical Modeling Using Integral Field Kinematics
Taranu, D. S.; Obreschkow, D.; Dubinski, J. J.; Fogarty, L. M. R.; van de Sande, J.; Catinella, B.; Cortese, L.; Moffett, A.; Robotham, A. S. G.; Allen, J. T.; Bland-Hawthorn, J.; Bryant, J. J.; Colless, M.; Croom, S. M.; D'Eugenio, F.; Davies, R. L.; Drinkwater, M. J.; Driver, S. P.; Goodwin, M.; Konstantopoulos, I. S.; Lawrence, J. S.; López-Sánchez, Á. R.; Lorente, N. P. F.; Medling, A. M.; Mould, J. R.; Owers, M. S.; Power, C.; Richards, S. N.; Tonini, C.
2017-11-01
We introduce a method for modeling disk galaxies designed to take full advantage of data from integral field spectroscopy (IFS). The method fits equilibrium models to simultaneously reproduce the surface brightness, rotation, and velocity dispersion profiles of a galaxy. The models are fully self-consistent 6D distribution functions for a galaxy with a Sérsic profile stellar bulge, exponential disk, and parametric dark-matter halo, generated by an updated version of GalactICS. By creating realistic flux-weighted maps of the kinematic moments (flux, mean velocity, and dispersion), we simultaneously fit photometric and spectroscopic data using both maximum-likelihood and Bayesian (MCMC) techniques. We apply the method to a GAMA spiral galaxy (G79635) with kinematics from the SAMI Galaxy Survey and deep g- and r-band photometry from the VST-KiDS survey, comparing parameter constraints with those from traditional 2D bulge-disk decomposition. Our method returns broadly consistent results for shared parameters while constraining the mass-to-light ratios of stellar components and reproducing the H I-inferred circular velocity well beyond the limits of the SAMI data. Although the method is tailored for fitting integral field kinematic data, it can use other dynamical constraints like central fiber dispersions and H I circular velocities, and is well-suited for modeling galaxies with a combination of deep imaging and H I and/or optical spectra (resolved or otherwise). Our implementation (MagRite) is computationally efficient and can generate well-resolved models and kinematic maps in under a minute on modern processors.
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.
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.
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.
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.
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
Self-consistent electric field effect on electron transport of ECH plasmas
International Nuclear Information System (INIS)
Chan, V.S.; 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)
The concept of coupling impedance in the self-consistent plasma wake field excitation
International Nuclear Information System (INIS)
Fedele, R.; Akhter, T.; De Nicola, S.; Migliorati, M.; Marocchino, A.; Massimo, F.; Palumbo, L.
2016-01-01
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.
Odd-even mass differences from self-consistent mean field theory
International Nuclear Information System (INIS)
Bertsch, G. F.; Bertulani, C. A.; Nazarewicz, W.; Schunck, N.; Stoitsov, M. V.
2009-01-01
We survey odd-even nuclear binding energy staggering using density functional theory with several treatments of the pairing interaction including the BCS, Hartree-Fock-Bogoliubov, and the Hartree-Fock-Bogoliubov with the Lipkin-Nogami approximation. We calculate the second difference of binding energies and compare the results with 443 measured neutron energy differences in isotope chains and 418 measured proton energy differences in isotone chains. The particle-hole part of the energy functional is taken as the SLy4 Skyrme parametrization, and the pairing part of the functional is based on a contact interaction with possible density dependence. An important feature of the data, reproduced by the theory, is the sharp gap quenching at magic numbers. With the strength of the interaction as a free parameter, the theory can reproduce the data to an rms accuracy of about 0.25 MeV. This is slightly better than a single-parameter phenomenological description but slightly poorer than the usual two-parameter phenomenological form c/A α . The following conclusions can be made about the performance of common parametrization of the pairing interaction: (i) there is a weak preference for a surface-peaked neutron-neutron pairing, which might be attributable to many-body effects, (ii) a larger strength is required in the proton pairing channel than in the neutron pairing channel, and (iii) pairing strengths adjusted to the well-known spherical isotope chains are too weak to give a good overall fit to the mass differences
Martinez-Veracoechea, Francisco J.; Escobedo, Fernando A.
2009-01-01
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
Kalikmanov, V.I.; De Leeuw, S.W.
2002-01-01
We propose a self-consistent mean-field lattice-gas theory of intercalation compounds based on effective interactions between interstitials in the presence of the host atoms. In addition to short-range screened Coulomb repulsions, usually discussed in the lattice gas models, the present theory takes
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)
Modeling of the 3RS tau protein with self-consistent field method and Monte Carlo simulation
Leermakers, F.A.M.; Jho, Y.S.; Zhulina, E.B.
2010-01-01
Using a model with amino acid resolution of the 196 aa N-terminus of the 3RS tau protein, we performed both a Monte Carlo study and a complementary self-consistent field (SCF) analysis to obtain detailed information on conformational properties of these moieties near a charged plane (mimicking the
Feuz, L.; Leermakers, F.A.M.; Textor, M.; Borisov, O.V.
2008-01-01
The two-gradient version of the Scheutjens¿Fleer self-consistent field (SF-SCF) theory is employed to model the interaction between a molecular bottle brush with a polyelectrolyte backbone and neutral hydrophilic side chains and an oppositely charged surface. Our system mimics graft-copolymers with
A simplified density matrix minimization for linear scaling self-consistent field theory
International Nuclear Information System (INIS)
Challacombe, M.
1999-01-01
A simplified version of the Li, Nunes and Vanderbilt [Phys. Rev. B 47, 10891 (1993)] and Daw [Phys. Rev. B 47, 10895 (1993)] density matrix minimization is introduced that requires four fewer matrix multiplies per minimization step relative to previous formulations. The simplified method also exhibits superior convergence properties, such that the bulk of the work may be shifted to the quadratically convergent McWeeny purification, which brings the density matrix to idempotency. Both orthogonal and nonorthogonal versions are derived. The AINV algorithm of Benzi, Meyer, and Tuma [SIAM J. Sci. Comp. 17, 1135 (1996)] is introduced to linear scaling electronic structure theory, and found to be essential in transformations between orthogonal and nonorthogonal representations. These methods have been developed with an atom-blocked sparse matrix algebra that achieves sustained megafloating point operations per second rates as high as 50% of theoretical, and implemented in the MondoSCF suite of linear scaling SCF programs. For the first time, linear scaling Hartree - Fock theory is demonstrated with three-dimensional systems, including water clusters and estane polymers. The nonorthogonal minimization is shown to be uncompetitive with minimization in an orthonormal representation. An early onset of linear scaling is found for both minimal and double zeta basis sets, and crossovers with a highly optimized eigensolver are achieved. Calculations with up to 6000 basis functions are reported. The scaling of errors with system size is investigated for various levels of approximation. copyright 1999 American Institute of Physics
Self-consistent analysis of radial electric field and fast ion losses in CHS Torsatron/Heliotron
International Nuclear Information System (INIS)
Sanuki, H.; Itoh, K.; Itoh, S.
1992-09-01
A self-consistent analysis is developed to determine the radial electric field and loss cone boundary in Torsatron/Heliotron plasmas under the influence of non-classical ion losses such as the loss cone loss ans charge exchange loss of fast ions with neutrals. Analysis is applied to the NBI heated plasmas in the Compact Helical System (CHS) device. Comparison is made between theoretical results and experimental observations. The increased ion particle losses caused by the orbit loss and charge exchange loss with neutrals make the radial electric field more negative than the value of purely neoclassical calculation. The partition of the injection energy among the shine through, direct orbit loss, change exchange loss and bulk heating is evaluated by using the self-consistent electric field profile. On-going experiments in the CHS device are briefly introduced. (author)
Time-dependent restricted-active-space self-consistent-field theory for bosonic many-body systems
International Nuclear Information System (INIS)
Lévêque, Camille; Madsen, Lars Bojer
2017-01-01
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. (paper)
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.
DEFF Research Database (Denmark)
Bak, Keld L.; Jørgensen, Poul; Jensen, H.J.A.
1992-01-01
A new scheme for obtaining first-order nonadiabatic coupling matrix elements (FO-NACME) for multiconfigurational self-consistent-field (MCSCF) wave functions is presented. The FO-NACME are evaluated from residues of linear response functions. The residues involve the geometrical response of a ref......A new scheme for obtaining first-order nonadiabatic coupling matrix elements (FO-NACME) for multiconfigurational self-consistent-field (MCSCF) wave functions is presented. The FO-NACME are evaluated from residues of linear response functions. The residues involve the geometrical response...... to the full configuration interaction limit. Comparisons are made with state-averaged MCSCF results for MgH2 and finite-difference configuration interaction by perturbation with multiconfigurational zeroth-order wave function reflected by interactive process (CIPSI) results for BH....
Self-consistent mean field forces in turbulent plasmas: Current and momentum relaxation
International Nuclear Information System (INIS)
Hegna, C.C.
1997-08-01
The properties of turbulent plasmas are described using the two-fluid equations. Under some modest assumptions, global constraints for the turbulent mean field forces that act on the ion and electron fluids are derived. These constraints imply a functional form for the parallel mean field forces in the Ohm's law and the momentum balance equation. These forms suggest that the fluctuations attempt to relax the plasma to a state where both the current and the bulk plasma momentum are aligned along the mean magnetic field with proportionality constants that are global constants. Observations of flow profile evolution during discrete dynamo activity in reversed field pinch experiments are interpreted
A self-consistent study of magnetic field effects on hybrid stars
International Nuclear Information System (INIS)
Dexheimer, V; Franzon, B; Schramm, S
2017-01-01
It is understood that strong magnetic fields affect the structure of neutron stars. Nevertheless, many calculations for magnetized neutron stars are still being performed using symmetric solutions of Einstein’s equations. In this conference proceeding, we review why this is not the correct procedure and we also discuss the effects of magnetic fields on the stellar population and temperature profiles. (paper)
De Sitter self-consistent cosmology for Weinberg-type fields
International Nuclear Information System (INIS)
Castagnino, M.A.
1986-01-01
Weinberg-type fields, which transform under the (s,0)+(0,s) representation of the Lorentz group, in the de Sitter spacetime are studied. The vacuum expectation value of the energy-momentum tensor trace is renormalized using the adiabatic regularisation scheme. The relation imposed by the semiclassical Einstein equations among the scalar curvature R and the mass of the fields is studied. Results are explicitly drawn for s = 0, 1/2 and 1. (author)
International Nuclear Information System (INIS)
Shlapakovski, A. S.; Beilin, L.; Krasik, Ya. E.; Hadas, Y.; Schamiloglu, E.
2015-01-01
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
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.
Self-consistent solution for a collisionless plasma slab in motion across a magnetic field
International Nuclear Information System (INIS)
Echim, Marius M.; Lemaire, Joseph F.; Roth, Michel
2005-01-01
The problem of the dynamics of a plasma slab moving across a magnetic field is treated in the framework of the kinetic theory. A velocity distribution function (VDF) is found for each plasma species, electrons and protons, in terms of the constants of motion defined by the geometry of the problem. The zero- and first-order moments of the VDF are introduced into the right-hand side term of Maxwell's equations to compute the electric and magnetic vector potentials and corresponding fields. The solutions are found numerically. We obtain a region of plasma convection--the slab proper--where the plasma moves with a uniform velocity, V x =V 0 =(ExB/B 2 ) x . At the core margins two plasma 'wings' are formed, each being the result of a pair of interpenetrated boundary layers with different transition lengths. Inside these wings, the plasma velocity is not uniform, V x ≠(ExB/B 2 ) x . It decreases from the maximum value obtained in the core to a minimum value in the central region of the wings where a flow reversal is found with the plasma convecting in the opposite direction to the core motion. There is also an asymmetry of the velocity gradient at the borders of the core, which results in a corresponding asymmetry in the thickness of the wings. Furthermore, it is found that the reversed plasma flow in the thinner wing is larger than that in the broader wing. For a fixed direction of the magnetic field the two plasma wings interchange position with respect to the center of the slab when the plasma bulk velocity reverses sign
Self-consistent Optomechanical Dynamics and Radiation Forces in Thermal Light Fields
International Nuclear Information System (INIS)
Sonnleitner, M.
2014-01-01
We discuss two different aspects of the mechanical interaction between neutral matter and electromagnetic radiation.The first part addresses the complex dynamics of an elastic dielectric deformed by optical forces. To do so we use a one-dimensional model describing the medium by an array of beam splitters such that the interaction with the incident waves can be described with a transfer-matrix approach. Since the force on each individual beam splitter is known we thus obtain the correct volumetric force density inside the medium. Sending a light field through an initially homogeneous dielectric then results in density modulations which in turn alter the optical properties of this medium.The second part is concerned with mechanical light-effects on atoms in thermal radiation fields. At hand of a generic setup of an atom interacting with a hot sphere emitting blackbody radiation we show that the emerging gradient force may surpass gravity by several orders of magnitude. The strength of the repulsive scattering force strongly depends on the spectrum of the involved atoms and can be neglected in some setups. A special emphasis lies on possible implications on astrophysical scenarios where the interactions between heated dust and atoms, molecules or nanoparticles are of crucial interest. (author) [de
Self-consistent field theory simulations of polymers on arbitrary domains
Energy Technology Data Exchange (ETDEWEB)
Ouaknin, Gaddiel, E-mail: gaddielouaknin@umail.ucsb.edu [Department of Mechanical Engineering, University of California, Santa Barbara, CA 93106-5070 (United States); Laachi, Nabil; Delaney, Kris [Materials Research Laboratory, University of California, Santa Barbara, CA 93106-5080 (United States); Fredrickson, Glenn H. [Materials Research Laboratory, University of California, Santa Barbara, CA 93106-5080 (United States); Department of Chemical Engineering, University of California, Santa Barbara, CA 93106-5080 (United States); Department of Materials, University of California, Santa Barbara, CA 93106-5050 (United States); Gibou, Frederic [Department of Mechanical Engineering, University of California, Santa Barbara, CA 93106-5070 (United States); Department of Computer Science, University of California, Santa Barbara, CA 93106-5110 (United States)
2016-12-15
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.
A self-consistent formulation of quantum field theory on S4
International Nuclear Information System (INIS)
Harris, B.A.; Joshi, G.C.
1991-01-01
In this paper, a consistent formulation of field theory on a four-sphere was constructed and a method from which various amplitudes may be calculated is described. The standard results of quantum electrodynamics are derived, providing a valuable check on the validity of this approach, as well as allowing a direct comparison between this and previous work done in the area. It is believed that the matrix element approach offers a new way to deal with some of the more troublesome aspects of previous calculations. In particular one can easily handle the transverse part of the photon propagator which had made the (1 - α) gauge parts difficult to calculate. However the main advantage of this method is the ability to compute functions which involve the contraction of indices across different η integrals. This tends to happen when one has derivative couplings such as those in scalar electrodynamics. 12 refs., 3 figs
International Nuclear Information System (INIS)
Sapershtein, E.E.; Khodel', V.A.
1981-01-01
The problem of calculating the binding energy and self-consistent field of a nucleus in terms of the effective interaction of quasiparticles at the Fermi surface is solved. It is shown that for this one can go over from the system of N Fermi particles to a system of N interacting quasiparticles described by an effective quasiparticle Lagrangian L/sub q/. It is shown that the corresponding quasiparticle energy is equal to the ground-state energy of the system. The connection between the parameters of the effective Lagrangian and the constants of the quasiparticle interaction introduced in the theory of finite Fermi systems is established
International Nuclear Information System (INIS)
Kernbichler, W.; Heyn, M.F.; Kasilov, S.V.
2003-01-01
Convective transport of supra-thermal electrons can play a significant role in the energy balance of stellarators in case of high power electron cyclotron heating. Here, together with neoclassical thermal particle fluxes also the supra-thermal electron flux should be taken into account in the flux ambipolarity condition, which defines the self-consistent radial electric field. Since neoclassical particle fluxes are non-linear functions of the radial electric field, one needs an iterative procedure to solve the ambipolarity condition, where the supra-thermal electron flux has to be calculated for each iteration. A conventional Monte-Carlo method used earlier for evaluation of supra-thermal electron fluxes is rather slow for performing the iterations in reasonable computer time. In the present report, the Stochastic Mapping Technique (SMT), which is more effective than the conventional Monte Carlo method, is used instead. Here, the problem with a local monoenergetic supra-thermal particle source is considered and the effect of supra-thermal electron fluxes on both, the self-consistent radial electric field and the formation of different roots of the ambipolarity condition are studied
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.
International Nuclear Information System (INIS)
Bjorgaard, J. A.; Velizhanin, K. A.; Tretiak, S.
2015-01-01
This study describes variational energy expressions and analytical excited state energy gradients for time-dependent self-consistent field methods with polarizable solvent effects. Linear response, vertical excitation, and state-specific solventmodels are examined. Enforcing a variational ground stateenergy expression in the state-specific model is found to reduce it to the vertical excitation model. Variational excited state energy expressions are then provided for the linear response and vertical excitation models and analytical gradients are formulated. Using semiempiricalmodel chemistry, the variational expressions are verified by numerical and analytical differentiation with respect to a static external electric field. Lastly, analytical gradients are further tested by performing microcanonical excited state molecular dynamics with p-nitroaniline
All-electron ab initio calculations of YBa2Cu3O7 with self-consistence crystal field
Institute of Scientific and Technical Information of China (English)
刘洪霖; 陈念贻
1995-01-01
The quantum chemical calculations of cluster YBa2Cu3O7 considering all electrons have been per-formed by using the ab initio HF method with self-consistence crystal field.A Hartree-Fork surface potentialis proposed to make an asymmetric duster model possess a relatively symmetric potential field and to obtaina relatively symmetric electronic structure,electronic distributions,frontier orbitals,and bond order,etc.Thesuggestions that there exists a covalent bonding complex,[CuO2-O-CuO-O-Cu2]6,8-,in the cell unit ofthe crystal,and the cell units are connected with each other by ionic bonds along the c direction of the crys-tal lattice are offered based on the chemical bonding characteristics from the calculated results.The importantcontribution of the apical oxygen to superconductivities is emphasized as well.
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
International Nuclear Information System (INIS)
Kotler, Z.; Neria, E.; Nitzan, A.
1991-01-01
The use of the time-dependent self-consistent field approximation (TDSCF) in the numerical solution of quantum curve crossing and tunneling dynamical problems is investigated. Particular emphasis is given to multiconfiguration TDSCF (MCTDSCF) approximations, which are shown to perform considerably better with only a small increase in computational effort. We investigate a number of simple models in which a 'system' characterized by two electronic potential surfaces evolves while interacting with a 'bath' mode described by an harmonic oscillator, and compare exact numerical solutions to one- and two-configuration TDSCF approximations. We also introduce and investigate a semiclassical approximation in which the 'bath' mode is described by semiclassical wavepackets (one for each electronic state) and show that for all models investigated this scheme works very well in comparison with the fully quantum MCTDSCF approximation. This provides a potentially very useful method to simulate strongly quantum systems coupled to an essentially classical environment. (orig.)
International Nuclear Information System (INIS)
Zhang, Bo; Ye, Xianggui; Edwards, Brian J.
2013-01-01
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
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.
International Nuclear Information System (INIS)
Rafelski, J.
1979-01-01
After an introductory overview of the bag model the author uses the self-consistent solution of the coupled Dirac-meson fields to represent a bound state of strongly ineteracting fermions. In this framework he discusses the vivial approach to classical field equations. After a short description of the used numerical methods the properties of bound states of scalar self-consistent Fields and the solutions of a self-coupled Dirac field are considered. (HSI) [de
International Nuclear Information System (INIS)
Lerche, I.; Low, B.C.
1977-01-01
A theoretical model of quiescent prominences in the form of an infinite vertical sheet is presented. Self-consistent solutions are obtained by integrating simultaneously the set of nonlinear equations of magnetostatic equilibrium and thermal balance. The basic features of the models are: (1) The prominence matter is confined to a sheet and supported against gravity by a bowed magnetic field. (2) The thermal flux is channelled along magnetic field lines. (3) The thermal flux is everywhere balanced by Low's (1975) hypothetical heat sink which is proportional to the local density. (4) A constant component of the magnetic field along the length of the prominence shields the cool plasma from the hot surrounding. It is assumed that the prominence plasma emits more radiation than it absorbes from the radiation fields of the photosphere, chromosphere and corona, and the above hypothetical heat sink is interpreted to represent the amount of radiative loss that must be balanced by a nonradiative energy input. Using a central density and temperature of 10 11 particles cm -3 and 5000 K respectively, a magnetic field strength between 2 to 10 gauss and a thermal conductivity that varies linearly with temperature, the physical properties implied by the model are discussed. The analytic treatment can also be carried out for a class of more complex thermal conductivities. These models provide a useful starting point for investigating the combined requirements of magnetostatic equilibrium and thermal balance in the quiescent prominence. (Auth.)
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.
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.
International Nuclear Information System (INIS)
Lu, P.C.
1977-01-01
The use of intense ion beams as a heating source for the fusion reaction in pellets of D-T appears to have several potential advantages over the use of electron beams. If ion bunching can be accomplished, then existing technology can be used to achieve the required power, energy and time scales for pellet fusion. A scheme to be considered is that of a pre-formed nonuniform plasma adjacent to a partially transparent anode through which a space charge limited electron beam is injected from the terminals of a convergent spherical geometry with a finite (or zero) rise-time. At the instant of beam injection, the virtual cathode is formed. Due to the space charge fields set up by the beam, the plasma ions are accelerated towards the region beyond the virtual cathode. A self-consistent transient analysis of the interactions between the electron beam and the background plasma is performed. The numerical calculations show that by specifying the target plasma for perfect bunching the ions can be made to bunch nearly perfectly. Also, by considering the depletion of initial plasma and accounting for the fact that the virtual anode-virtual cathode gap region is moving opposite to the direction of the ions, one can considerably enhance the instantaneous power delivered to the target over that which is injected at the terminals of the device, even with a finite rise-time on the current pulse
International Nuclear Information System (INIS)
Nastar, M.
2008-01-01
When an alloy is irradiated, atomic transport can occur through the two types of defects which are created: vacancies and interstitials. Recent developments of the self-consistent mean field (SCMF) kinetic theory could treat within the same formalism diffusion due to vacancies and interstitials in a multi-component alloy. It starts from a microscopic model of the atomic transport via vacancies and interstitials and yields the fluxes with a complete Onsager matrix of the phenomenological coefficients. The jump frequencies depend on the local environment through a 'broken bond model' such that the large range of frequencies involved in concentrated alloys is produced by a small number of thermodynamic and kinetic parameters. Kinetic correlations are accounted for through a set of time-dependent effective interactions within a non-equilibrium distribution function of the system. The different approximations of the SCMF theory recover most of the previous diffusion models. Recent improvements of the theory were to extend the multi-frequency approach usually restricted to dilute alloys to diffusion in concentrated alloys with jump frequencies depending on local concentrations and to generalize the formalism first developed for the vacancy diffusion mechanism to the more complex diffusion mechanism of the interstitial in the dumbbell configuration. (author)
Energy Technology Data Exchange (ETDEWEB)
Kotler, Z.; Neria, E.; Nitzan, A. (Tel Aviv Univ. (Israel). School of Chemistry)
1991-02-01
The use of the time-dependent self-consistent field approximation (TDSCF) in the numerical solution of quantum curve crossing and tunneling dynamical problems is investigated. Particular emphasis is given to multiconfiguration TDSCF (MCTDSCF) approximations, which are shown to perform considerably better with only a small increase in computational effort. We investigate a number of simple models in which a 'system' characterized by two electronic potential surfaces evolves while interacting with a 'bath' mode described by an harmonic oscillator, and compare exact numerical solutions to one- and two-configuration TDSCF approximations. We also introduce and investigate a semiclassical approximation in which the 'bath' mode is described by semiclassical wavepackets (one for each electronic state) and show that for all models investigated this scheme works very well in comparison with the fully quantum MCTDSCF approximation. This provides a potentially very useful method to simulate strongly quantum systems coupled to an essentially classical environment. (orig.).
Liang, Yufeng; Vinson, John; Pemmaraju, Sri; Drisdell, Walter S; Shirley, Eric L; Prendergast, David
2017-03-03
Constrained-occupancy delta-self-consistent-field (ΔSCF) 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 1s core excitations that have become increasingly important for characterizing transition-metal oxides and understanding strong electronic correlation. The ΔSCF 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 ΔSCF 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.
Directory of Open Access Journals (Sweden)
Aliza B Rubenstein
2017-06-01
Full Text Available Multispecificity-the ability of a single receptor protein molecule to interact with multiple substrates-is a hallmark of molecular recognition at protein-protein and protein-peptide interfaces, including enzyme-substrate complexes. The ability to perform structure-based prediction of multispecificity would aid in the identification of novel enzyme substrates, protein interaction partners, and enable design of novel enzymes targeted towards alternative substrates. The relatively slow speed of current biophysical, structure-based methods limits their use for prediction and, especially, design of multispecificity. Here, we develop a rapid, flexible-backbone self-consistent mean field theory-based technique, MFPred, for multispecificity modeling at protein-peptide interfaces. We benchmark our method by predicting experimentally determined peptide specificity profiles for a range of receptors: protease and kinase enzymes, and protein recognition modules including SH2, SH3, MHC Class I and PDZ domains. We observe robust recapitulation of known specificities for all receptor-peptide complexes, and comparison with other methods shows that MFPred results in equivalent or better prediction accuracy with a ~10-1000-fold decrease in computational expense. We find that modeling bound peptide backbone flexibility is key to the observed accuracy of the method. We used MFPred for predicting with high accuracy the impact of receptor-side mutations on experimentally determined multispecificity of a protease enzyme. Our approach should enable the design of a wide range of altered receptor proteins with programmed multispecificities.
International Nuclear Information System (INIS)
Albaugh, Alex; Demerdash, Omar; Head-Gordon, Teresa
2015-01-01
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
The nuclear N-body problem and the effective interaction in self-consistent mean-field methods
International Nuclear Information System (INIS)
Duguet, Thomas
2002-01-01
This work deals with two aspects of mean-field type methods extensively used in low-energy nuclear structure. The first study is at the mean-field level. The link between the wave-function describing an even-even nucleus and the odd-even neighbor is revisited. To get a coherent description as a function of the pairing intensity in the system, the utility of the formalization of this link through a two steps process is demonstrated. This two-steps process allows to identify the role played by different channels of the force when a nucleon is added in the system. In particular, perturbative formula evaluating the contribution of time-odd components of the functional to the nucleon separation energy are derived for zero and realistic pairing intensities. Self-consistent calculations validate the developed scheme as well as the derived perturbative formula. This first study ends up with an extended analysis of the odd-even mass staggering in nuclei. The new scheme allows to identify the contribution to this observable coming from different channels of the force. The necessity of a better understanding of time-odd terms in order to decide which odd-even mass formulae extracts the pairing gap the most properly is identified. These terms being nowadays more or less out of control, extended studies are needed to make precise the fit of a pairing force through the comparison of theoretical and experimental odd-even mass differences. The second study deals with beyond mean-field methods taking care of the correlations associated with large amplitude oscillations in nuclei. Their effects are usually incorporated through the GCM or the projected mean-field method. We derive a perturbation theory motivating such variational calculations from a diagrammatic point of view for the first time. Resuming two-body correlations in the energy expansion, we obtain an effective interaction removing the hard-core problem in the context of configuration mixing calculations. Proceeding to a
Minezawa, Noriyuki; Kato, Shigeki
2007-02-07
The authors present an implementation of the three-dimensional reference interaction site model self-consistent-field (3D-RISM-SCF) method. First, they introduce a robust and efficient algorithm for solving the 3D-RISM equation. The algorithm is a hybrid of the Newton-Raphson and Picard methods. The Jacobian matrix is analytically expressed in a computationally useful form. Second, they discuss the solute-solvent electrostatic interaction. For the solute to solvent route, the electrostatic potential (ESP) map on a 3D grid is constructed directly from the electron density. The charge fitting procedure is not required to determine the ESP. For the solvent to solute route, the ESP acting on the solute molecule is derived from the solvent charge distribution obtained by solving the 3D-RISM equation. Matrix elements of the solute-solvent interaction are evaluated by the direct numerical integration. A remarkable reduction in the computational time is observed in both routes. Finally, the authors implement the first derivatives of the free energy with respect to the solute nuclear coordinates. They apply the present method to "solute" water and formaldehyde in aqueous solvent using the simple point charge model, and the results are compared with those from other methods: the six-dimensional molecular Ornstein-Zernike SCF, the one-dimensional site-site RISM-SCF, and the polarizable continuum model. The authors also calculate the solvatochromic shifts of acetone, benzonitrile, and nitrobenzene using the present method and compare them with the experimental and other theoretical results.
Functionals Hartree-Fock equations in the Schrodinger representation of quantum field theory
International Nuclear Information System (INIS)
Gamboa, J.
1989-08-01
Hartree-Fock equations for a scalar field theory in the Schrodinger representation are derived. It is shown that renormalization of the total energy in the functional Schrodinger equation is enterely contained in the eigenvalues of the Hartree-Fock hamiltonian. (A.C.A.S.) [pt
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...
On the Uniqueness of the Fock Quantization of the Dirac Field in the Closed FRW Cosmology
Directory of Open Access Journals (Sweden)
Jerónimo Cortez
2018-01-01
Full Text Available The Fock quantization of free fields propagating in cosmological backgrounds is in general not unambiguously defined due to the nonstationarity of the space-time. For the case of a scalar field in cosmological scenarios, it is known that the criterion of unitary implementation of the dynamics serves to remove the ambiguity in the choice of Fock representation (up to unitary equivalence. Here, applying the same type of arguments and methods previously used for the scalar field case, we discuss the issue of the uniqueness of the Fock quantization of the Dirac field in the closed FRW space-time proposed by D’Eath and Halliwell.
The Hartree-Fock seniority approximation
International Nuclear Information System (INIS)
Gomez, J.M.G.; Prieto, C.
1986-01-01
A new self-consistent method is used to take into account the mean-field and the pairing correlations in nuclei at the same time. We call it the Hartree-Fock seniority approximation, because the long-range and short-range correlations are treated in the frameworks of Hartree-Fock theory and the seniority scheme. The method is developed in detail for a minimum-seniority variational wave function in the coordinate representation for an effective interaction of the Skyrme type. An advantage of the present approach over the Hartree-Fock-Bogoliubov theory is the exact conservation of angular momentum and particle number. Furthermore, the computational effort required in the Hartree-Fock seniority approximation is similar to that ofthe pure Hartree-Fock picture. Some numerical calculations for Ca isotopes are presented. (orig.)
International Nuclear Information System (INIS)
Alvarado, R.; Rybakov, Yu.P.; Shikin, G.N.; Saha, B.
1995-01-01
Self-consistent solutions to the system of spinor and scalar field equations in General Relativity are studied for the case of Bianchi type-I space-time. The absence of initial singularity should be emphasized for some types of solutions and also the isotropic mode of space-time expansion in some special cases. 3 refs
Self-consistent calculation of atomic structure for mixture
International Nuclear Information System (INIS)
Meng Xujun; Bai Yun; Sun Yongsheng; Zhang Jinglin; Zong Xiaoping
2000-01-01
Based on relativistic Hartree-Fock-Slater self-consistent average atomic model, atomic structure for mixture is studied by summing up component volumes in mixture. Algorithmic procedure for solving both the group of Thomas-Fermi equations and the self-consistent atomic structure is presented in detail, and, some numerical results are discussed
International Nuclear Information System (INIS)
Lin, M. C.; Lu, P. S.; Chang, P. C.; Ragan-Kelley, B.; Verboncoeur, J. P.
2014-01-01
Recently, field emission has attracted increasing attention despite the practical limitation that field emitters operate below the Child-Langmuir space charge limit. By introducing counter-streaming ion flow to neutralize the electron charge density, the space charge limited field emission (SCLFE) current can be dramatically enhanced. In this work, we have developed a relativistic self-consistent model for studying the enhancement of SCLFE 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 benchmark or comparison for verification of simulation codes, as well as extension to higher dimensions
Self-consistent hybrid functionals for solids: a fully-automated implementation
Erba, A.
2017-08-01
A fully-automated algorithm for the determination of the system-specific optimal fraction of exact exchange in self-consistent hybrid functionals of the density-functional-theory is illustrated, as implemented into the public Crystal program. The exchange fraction of this new class of functionals is self-consistently updated proportionally to the inverse of the dielectric response of the system within an iterative procedure (Skone et al 2014 Phys. Rev. B 89, 195112). Each iteration of the present scheme, in turn, implies convergence of a self-consistent-field (SCF) and a coupled-perturbed-Hartree-Fock/Kohn-Sham (CPHF/KS) procedure. The present implementation, beside improving the user-friendliness of self-consistent hybrids, exploits the unperturbed and electric-field perturbed density matrices from previous iterations as guesses for subsequent SCF and CPHF/KS iterations, which is documented to reduce the overall computational cost of the whole process by a factor of 2.
International Nuclear Information System (INIS)
Hazeltine, R.D.
1988-12-01
The boundary layer arising in the radial vicinity of a tokamak limiter is examined, with special reference to the TEXT tokamak. It is shown that sheath structure depends upon the self-consistent effects of ion guiding-center orbit modification, as well as the radial variation of E /times/ B-induced toroidal rotation. Reasonable agreement with experiment is obtained from an idealized model which, however simplified, preserves such self-consistent effects. It is argued that the radial sheath, which occurs whenever confining magnetic field-lines lie in the plasma boundary surface, is an object of some intrinsic interest. It differs from the more familiar axial sheath because magnetized charges respond very differently to parallel and perpendicular electric fields. 11 refs., 1 fig
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.
Instability of the cranked Hartree-Fock-Bogoliubov field in backbending region
International Nuclear Information System (INIS)
Horibata, Takatoshi; Onishi, Naoki.
1982-01-01
The stability condition of the cranked Hartree-Fock-Bogoliubov field is examined explicitly by solving the eigenvalue equation for the second order variation of the energy, which is reduced to an algebraic equation through a coupled dispersion formula. We confirm that the Hartree-Fock-Bogoliubov field is unstable in the backbending region of an irregular rotational band, even though the frequency of the softest random phase approximation mode always has a positive value. We investigate properties of the softest mode in detail. (author)
International Nuclear Information System (INIS)
Hesse, M.; Birn, J.; Schindler, K.
1990-01-01
A self-consistent two-fluid theory that includes the magnetic field and shear patterns therein 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
Sun, Hui; Wen, Jiayi; Zhao, Yanxiang; Li, Bo; McCammon, J. Andrew
2015-01-01
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. PMID:26723595
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.
A unique Fock quantization for fields in non-stationary spacetimes
International Nuclear Information System (INIS)
Cortez, Jerónimo; Marugán, Guillermo A. Mena; Olmedo, Javier; Velhinho, José M.
2010-01-01
In curved spacetimes, the lack of criteria for the construction of a unique quantization is a fundamental problem undermining the significance of the predictions of quantum field theory. Inequivalent quantizations lead to different physics. Recently, however, some uniqueness results have been obtained for fields in non-stationary settings. In particular, for vacua that are invariant under the background symmetries, a unitary implementation of the classical evolution suffices to pick up a unique Fock quantization in the case of Klein-Gordon fields with time-dependent mass, propagating in a static spacetime whose spatial sections are three-spheres. In fact, the field equation can be reinterpreted as describing the propagation in a Friedmann-Robertson-Walker spacetime after a suitable scaling of the field by a function of time. For this class of fields, we prove here an even stronger result about the Fock quantization: the uniqueness persists when one allows for linear time-dependent transformations of the field in order to account for a scaling by background functions. In total, paying attention to the dynamics, there exists a preferred choice of quantum field, and only one SO(4)-invariant Fock representation for it that respects the standard probabilistic interpretation along the evolution. The result has relevant implications e.g. in cosmology
Jovanović, Dušan; Fedele, Renato; De Nicola, Sergio; Akhter, Tamina; Belić, Milivoj
2017-12-01
A self-consistent nonlinear hydrodynamic theory is presented of the propagation of a long and thin relativistic electron beam, for a typical plasma wake field acceleration configuration in an unmagnetized and overdense plasma. The random component of the trajectories of the beam particles as well as of their velocity spread is modelled by an anisotropic temperature, allowing the beam dynamics to be approximated as a 3D adiabatic expansion/compression. It is shown that even in the absence of the nonlinear plasma wake force, the localisation of the beam in the transverse direction can be achieved owing to the nonlinearity associated with the adiabatic compression/rarefaction and a coherent stationary state is constructed. Numerical calculations reveal the possibility of the beam focussing and defocussing, but the lifetime of the beam can be significantly extended by the appropriate adjustments, so that transverse oscillations are observed, similar to those predicted within the thermal wave and Vlasov kinetic models.
International Nuclear Information System (INIS)
Kussmann, Jörg; Luenser, Arne; Beer, Matthias; Ochsenfeld, Christian
2015-01-01
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 −2 instead of r −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
Lu, Shih-I.
2018-01-01
We use the discrete solvent reaction field model to evaluate the linear and second-order nonlinear optical susceptibilities of 3-methyl-4-nitropyridine-1-oxyde crystal. In this approach, crystal environment is created by supercell architecture. A self-consistent procedure is used to obtain charges and polarizabilities for environmental atoms. Impact of atomic polarizabilities on the properties of interest is highlighted. This approach is shown to give the second-order nonlinear optical susceptibilities within error bar of experiment as well as the linear optical susceptibilities in the same order as experiment. Similar quality of calculations are also applied to both 4-N,N-dimethylamino-3-acetamidonitrobenzene and 2-methyl-4-nitroaniline crystals.
Bauschlicher, C. W., Jr.; Yarkony, D. R.
1980-01-01
A previously reported multi-configuration self-consistent field (MCSCF) algorithm based on the generalized Brillouin theorem is extended in order to treat the excited states of polar molecules. In particular, the algorithm takes into account the proper treatment of nonorthogonality in the space of single excitations and invokes, when necessary, a constrained optimization procedure to prevent the variational collapse of excited states. In addition, a configuration selection scheme (suitable for use in conjunction with extended configuration interaction methods) is proposed for the MCSCF procedure. The algorithm is used to study the low-lying singlet states of BeO, a system which has not previously been studied using an MCSCF procedure. MCSCF wave functions are obtained for three 1 Sigma + and two 1 Pi states. The 1 Sigma + results are juxtaposed with comparable results for MgO in order to assess the generality of the description presented here.
Uniqueness of the Fock quantization of scalar fields in spatially flat cosmological spacetimes
Energy Technology Data Exchange (ETDEWEB)
Gomar, Laura Castelló [Facultad de Ciencias Físicas, Universidad Complutense de Madrid, Ciudad Universitaria, 28040 Madrid (Spain); Cortez, Jerónimo [Departamento de Física, Facultad de Ciencias, Universidad Nacional Autónoma de México, Mexico D.F. 04510 (Mexico); Blas, Daniel Martín-de; Marugán, Guillermo A. Mena [Instituto de Estructura de la Materia, CSIC, Serrano 121, 28006 Madrid (Spain); Velhinho, José M., E-mail: laucaste@estumail.ucm.es, E-mail: jacq@ciencias.unam.mx, E-mail: daniel.martin@iem.cfmac.csic.es, E-mail: jvelhi@ubi.pt [Departamento de Física, Faculdade de Ciências, Universidade da Beira Interior, R. Marquês D' Ávila e Bolama, 6201-001 Covilhã (Portugal)
2012-11-01
We study the Fock quantization of scalar fields in (generically) time dependent scenarios, focusing on the case in which the field propagation occurs in –either a background or effective– spacetime with spatial sections of flat compact topology. The discussion finds important applications in cosmology, like e.g. in the description of test Klein-Gordon fields and scalar perturbations in Friedmann-Robertson-Walker spacetime in the observationally favored flat case. Two types of ambiguities in the quantization are analyzed. First, the infinite ambiguity existing in the choice of a Fock representation for the canonical commutation relations, understandable as the freedom in the choice of inequivalent vacua for a given field. Besides, in cosmological situations, it is customary to scale the fields by time dependent functions, which absorb part of the evolution arising from the spacetime, which is treated classically. This leads to an additional ambiguity, this time in the choice of a canonical pair of field variables. We show that both types of ambiguities are removed by the requirements of (a) invariance of the vacuum under the symmetries of the three-torus, and (b) unitary implementation of the dynamics in the quantum theory. In this way, one arrives at a unique class of unitarily equivalent Fock quantizations for the system. This result provides considerable robustness to the quantum predictions and renders meaningful the confrontation with observation.
Kotlyar, R.; Linton, T. D.; Rios, R.; Giles, M. D.; Cea, S. M.; Kuhn, K. J.; Povolotskyi, Michael; Kubis, Tillmann; Klimeck, Gerhard
2012-06-01
The hole surface roughness and phonon limited mobility in the silicon , , and square nanowires under the technologically important conditions of applied gate bias and stress are studied with the self-consistent Poisson-sp3d5s*-SO tight-binding bandstructure method. Under an applied gate field, the hole carriers in a wire undergo a volume to surface inversion transition diminishing the positive effects of the high and valence band nonparabolicities, which are known to lead to the large gains of the phonon limited mobility at a zero field in narrow wires. Nonetheless, the hole mobility in the unstressed wires down to the 5 nm size remains competitive or shows an enhancement at high gate field over the large wire limit. Down to the studied 3 nm sizes, the hole mobility is degraded by strong surface roughness scattering in and wires. The channels are shown to experience less surface scattering degradation. The physics of the surface roughness scattering dependence on wafer and channel orientations in a wire is discussed. The calculated uniaxial compressive channel stress gains of the hole mobility are found to reduce in the narrow wires and at the high field. This exacerbates the stressed mobility degradation with size. Nonetheless, stress gains of a factor of 2 are obtained for wires down to 3 nm size at a 5×1012 cm-2 hole inversion density per gate area.
A uniqueness criterion for the Fock quantization of scalar fields with time-dependent mass
International Nuclear Information System (INIS)
Cortez, Jeronimo; Mena Marugan, Guillermo A; Olmedo, Javier; Velhinho, Jose M
2011-01-01
A major problem in the quantization of fields in curved spacetimes is the ambiguity in the choice of a Fock representation for the canonical commutation relations. There exists infinite number of choices leading to different physical predictions. In stationary scenarios, a common strategy is to select a vacuum (or a family of unitarily equivalent vacua) by requiring invariance under the spacetime symmetries. When stationarity is lost, a natural generalization consists in replacing time invariance by unitarity in the evolution. We prove that when the spatial sections are compact, the criterion of a unitary dynamics, together with the invariance under the spatial isometries, suffices to select a unique family of Fock quantizations for a scalar field with time-dependent mass. (fast track communication)
International Nuclear Information System (INIS)
Hattori, Kazumasa
2010-01-01
We investigate a two-orbital Anderson lattice model with Ising orbital intersite exchange interactions on the basis of a dynamical mean field theory combined with the static mean field approximation of intersite orbital interactions. Focusing on Ce-based heavy-fermion compounds, we examine the orbital crossover between two orbital states, when the total f-electron number per site n f is ∼1. We show that a 'meta-orbital' transition, at which the occupancy of two orbitals changes steeply, occurs when the hybridization between the ground-state f-electron orbital and conduction electrons is smaller than that between the excited f-electron orbital and conduction electrons at low pressures. Near the meta-orbital critical end point, orbital fluctuations are enhanced and couple with charge fluctuations. A critical theory of meta-orbital fluctuations is also developed by applying the self-consistent renormalization theory of itinerant electron magnetism to orbital fluctuations. The critical end point, first-order transition, and crossover are described within Gaussian approximations of orbital fluctuations. We discuss the relevance of our results to CeAl 2 , CeCu 2 Si 2 , CeCu 2 Ge 2 , and related compounds, which all have low-lying crystalline-electric-field excited states. (author)
Böttger, B.; Eiken, J.; Apel, M.
2009-10-01
Performing microstructure simulation of technical casting processes suffers from the strong interdependency between latent heat release due to local microstructure formation and heat diffusion on the macroscopic scale: local microstructure formation depends on the macroscopic heat fluxes and, in turn, the macroscopic temperature solution depends on the latent heat release, and therefore on the microstructure formation, in all parts of the casting. A self-consistent homoenthalpic approximation to this micro-macro problem is proposed, based on the assumption of a common enthalpy-temperature relation for the whole casting which is used for the description of latent heat production on the macroscale. This enthalpy-temperature relation is iteratively obtained by phase-field simulations on the microscale, thus taking into account the specific morphological impact on the latent heat production. This new approach is discussed and compared to other approximations for the coupling of the macroscopic heat flux to complex microstructure models. Simulations are performed for the binary alloy Al-3at%Cu, using a multiphase-field solidification model which is coupled to a thermodynamic database. Microstructure formation is simulated for several positions in a simple model plate casting, using a one-dimensional macroscopic temperature solver which can be directly coupled to the microscopic phase-field simulation tool.
International Nuclear Information System (INIS)
Boettger, B.; Eiken, J.; Apel, M.
2009-01-01
Performing microstructure simulation of technical casting processes suffers from the strong interdependency between latent heat release due to local microstructure formation and heat diffusion on the macroscopic scale: local microstructure formation depends on the macroscopic heat fluxes and, in turn, the macroscopic temperature solution depends on the latent heat release, and therefore on the microstructure formation, in all parts of the casting. A self-consistent homoenthalpic approximation to this micro-macro problem is proposed, based on the assumption of a common enthalpy-temperature relation for the whole casting which is used for the description of latent heat production on the macroscale. This enthalpy-temperature relation is iteratively obtained by phase-field simulations on the microscale, thus taking into account the specific morphological impact on the latent heat production. This new approach is discussed and compared to other approximations for the coupling of the macroscopic heat flux to complex microstructure models. Simulations are performed for the binary alloy Al-3at%Cu, using a multiphase-field solidification model which is coupled to a thermodynamic database. Microstructure formation is simulated for several positions in a simple model plate casting, using a one-dimensional macroscopic temperature solver which can be directly coupled to the microscopic phase-field simulation tool.
DEFF Research Database (Denmark)
Miyagi, Haruhide; Madsen, Lars Bojer
We have developed a new theoretical framework for time-dependent many-electron problems named time-dependent restricted-active-space self-consistent field (TD-RASSCF) theory. The theory generalizes the multicongurational time-dependent Hartree-Fock (MCTDHF) theory by truncating the expansion...
Dirac fields in flat FLRW cosmology: Uniqueness of the Fock quantization
Energy Technology Data Exchange (ETDEWEB)
Cortez, Jerónimo, E-mail: jacq@ciencias.unam.mx [Departamento de Física, Facultad de Ciencias, Universidad Nacional Autónoma de México, México D.F. 04510 (Mexico); Elizaga Navascués, Beatriz, E-mail: beatriz.elizaga@iem.cfmac.csic.es [Instituto de Estructura de la Materia, IEM-CSIC, Serrano 121, 28006 Madrid (Spain); Martín-Benito, Mercedes, E-mail: m.martin@hef.ru.nl [Radboud University Nijmegen, Institute for Mathematics, Astrophysics and Particle Physics, Heyendaalseweg 135, NL-6525 AJ Nijmegen (Netherlands); Mena Marugán, Guillermo A., E-mail: mena@iem.cfmac.csic.es [Instituto de Estructura de la Materia, IEM-CSIC, Serrano 121, 28006 Madrid (Spain); Velhinho, José M., E-mail: jvelhi@ubi.pt [Universidade da Beira Interior, Rua Marquês d’Ávila e Bolama, 6201-001, Covilhã (Portugal)
2017-01-15
We address the issue of the infinite ambiguity that affects the construction of a Fock quantization of a Dirac field propagating in a cosmological spacetime with flat compact sections. In particular, we discuss a physical criterion that restricts to a unique possibility (up to unitary equivalence) the infinite set of available vacua. We prove that this desired uniqueness is guaranteed, for any possible choice of spin structure on the spatial sections, if we impose two conditions. The first one is that the symmetries of the classical system must be implemented quantum mechanically, so that the vacuum is invariant under the symmetry transformations. The second and more important condition is that the constructed theory must have a quantum dynamics that is implementable as a (non-trivial) unitary operator in Fock space. Actually, this unitarity of the quantum dynamics leads us to identify as explicitly time dependent some very specific contributions of the Dirac field. In doing that, we essentially characterize the part of the dynamics governed by the Dirac equation that is unitarily implementable. The uniqueness of the Fock vacuum is attained then once a physically motivated convention for the concepts of particles and antiparticles is fixed.
Dirac fields in flat FLRW cosmology: Uniqueness of the Fock quantization
International Nuclear Information System (INIS)
Cortez, Jerónimo; Elizaga Navascués, Beatriz; Martín-Benito, Mercedes; Mena Marugán, Guillermo A.; Velhinho, José M.
2017-01-01
We address the issue of the infinite ambiguity that affects the construction of a Fock quantization of a Dirac field propagating in a cosmological spacetime with flat compact sections. In particular, we discuss a physical criterion that restricts to a unique possibility (up to unitary equivalence) the infinite set of available vacua. We prove that this desired uniqueness is guaranteed, for any possible choice of spin structure on the spatial sections, if we impose two conditions. The first one is that the symmetries of the classical system must be implemented quantum mechanically, so that the vacuum is invariant under the symmetry transformations. The second and more important condition is that the constructed theory must have a quantum dynamics that is implementable as a (non-trivial) unitary operator in Fock space. Actually, this unitarity of the quantum dynamics leads us to identify as explicitly time dependent some very specific contributions of the Dirac field. In doing that, we essentially characterize the part of the dynamics governed by the Dirac equation that is unitarily implementable. The uniqueness of the Fock vacuum is attained then once a physically motivated convention for the concepts of particles and antiparticles is fixed.
Hrdá, Marcela; Kulich, Tomáš; Repiský, Michal; Noga, Jozef; Malkina, Olga L; Malkin, Vladimir G
2014-09-05
A recently developed Thouless-expansion-based diagonalization-free approach for improving the efficiency of self-consistent field (SCF) methods (Noga and Šimunek, J. Chem. Theory Comput. 2010, 6, 2706) has been adapted to the four-component relativistic scheme and implemented within the program package ReSpect. In addition to the implementation, the method has been thoroughly analyzed, particularly with respect to cases for which it is difficult or computationally expensive to find a good initial guess. Based on this analysis, several modifications of the original algorithm, refining its stability and efficiency, are proposed. To demonstrate the robustness and efficiency of the improved algorithm, we present the results of four-component diagonalization-free SCF calculations on several heavy-metal complexes, the largest of which contains more than 80 atoms (about 6000 4-spinor basis functions). The diagonalization-free procedure is about twice as fast as the corresponding diagonalization. Copyright © 2014 Wiley Periodicals, Inc.
Cai, Chunhua; Zhang, Liangshun; Lin, Jiaping; Wang, Liquan
2008-10-09
We investigated, both experimentally and theoretically, the self-assembly behaviors of pH- and thermosensitive poly(L-glutamic acid)- b-poly(propylene oxide)-b-poly(L-glutamic acid) (PLGA-b-PPO-b-PLGA) triblock copolymers in aqueous solution by means of transmission electron microscopy (TEM), scanning electron microscopy (SEM), dynamic light scattering (DLS), circular dichroism (CD), and self-consistent field theory (SCFT) simulations. Vesicles were observed when the hydrophilic PLGA block length is shorter or the pH value of solution is lower. The vesicles were found to transform to spherical micelles when the PLGA block length increases or its conformation changes from helix to coil with increasing the pH value. In addition, increasing temperature gives rise to a decrease in the size of aggregates, which is related to the dehydration of the PPO segments at higher temperatures. The SCFT simulation results show that the vesicles transform to the spherical micelles with increasing the fraction or statistical length of A block in model ABA triblock copolymer, which corresponds to the increase in the PLGA length or its conformation change from helix to coil in experiments, respectively. The SCFT calculations also provide chain distribution information in the aggregates. On the basis of both experimental and SCFT results, the mechanism of the structure change of the PLGA- b-PPO- b-PLGA aggregates was proposed.
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.
Kurashige, Yuki; Yanai, Takeshi
2011-09-07
We present a second-order perturbation theory based on a density matrix renormalization group self-consistent field (DMRG-SCF) reference function. The method reproduces the solution of the complete active space with second-order perturbation theory (CASPT2) when the DMRG reference function is represented by a sufficiently large number of renormalized many-body basis, thereby being named DMRG-CASPT2 method. The DMRG-SCF is able to describe non-dynamical correlation with large active space that is insurmountable to the conventional CASSCF method, while the second-order perturbation theory provides an efficient description of dynamical correlation effects. The capability of our implementation is demonstrated for an application to the potential energy curve of the chromium dimer, which is one of the most demanding multireference systems that require best electronic structure treatment for non-dynamical and dynamical correlation as well as large basis sets. The DMRG-CASPT2/cc-pwCV5Z calculations were performed with a large (3d double-shell) active space consisting of 28 orbitals. Our approach using large-size DMRG reference addressed the problems of why the dissociation energy is largely overestimated by CASPT2 with the small active space consisting of 12 orbitals (3d4s), and also is oversensitive to the choice of the zeroth-order Hamiltonian. © 2011 American Institute of Physics
Suo, Tongchuan; Whitmore, Mark D
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(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(1/3). In fact, there does not appear to be any regime in which the layer thickness scales in the combination Nσ(1/3). We also compare the results for two different solvents with each other, and with earlier Θ solvent results.
International Nuclear Information System (INIS)
Suo, Tongchuan; Whitmore, Mark D.
2014-01-01
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 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 1/3 . In fact, there does not appear to be any regime in which the layer thickness scales in the combination Nσ 1/3 . We also compare the results for two different solvents with each other, and with earlier Θ solvent results
International Nuclear Information System (INIS)
Ouyang, Bing; Xue, Jia-Dan; Zheng, Xuming; Fang, Wei-Hai
2014-01-01
The excited state structural dynamics of phenyl isothiocyanate (PITC) after excitation to the light absorbing S 2 (A′), S 6 (A′), and S 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 2 (A′), S 6 (A′), and S 7 (A′) excited states were very different. The conical intersection point CI(S 2 /S 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 2 (A′) state: the radiative S 2,min → S 0 transition and the nonradiative S 2 → S 1 internal conversion via CI(S 2 /S 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 1 /T 1 ) in the excited state decay dynamics of PITC is evaluated
Jain, Shekhar; Ginzburg, Valeriy V; Jog, Prasanna; Weinhold, Jeffrey; Srivastava, Rakesh; Chapman, Walter G
2009-07-28
The interaction between two polymer grafted surfaces is important in many applications, such as nanocomposites, colloid stabilization, and polymer alloys. In our previous work [Jain et al., J. Chem. Phys. 128, 154910 (2008)], we showed that interfacial statistical associating fluid density theory (iSAFT) successfully calculates the structure of grafted polymer chains in the absence/presence of a free polymer. In the current work, we have applied this density functional theory to calculate the force of interaction between two such grafted monolayers in implicit good solvent conditions. In particular, we have considered the case where the segment sizes of the free (sigma(f)) and grafted (sigma(g)) polymers are different. The interactions between the two monolayers in the absence of the free polymer are always repulsive. However, in the presence of the free polymer, the force either can be purely repulsive or can have an attractive minimum depending upon the relative chain lengths of the free (N(f)) and grafted polymers (N(g)). The attractive minimum is observed only when the ratio alpha = N(f)/N(g) is greater than a critical value. We find that these critical values of alpha satisfy the following scaling relation: rho(g) square root(N(g)) beta(3) proportional to alpha(-lambda), where beta = sigma(f)/sigma(g) and lambda is the scaling exponent. For beta = 1 or the same segment sizes of the free and grafted polymers, this scaling relation is in agreement with those from previous theoretical studies using self-consistent field theory (SCFT). Detailed comparisons between iSAFT and SCFT are made for the structures of the monolayers and their forces of interaction. These comparisons lead to interesting implications for the modeling of nanocomposite thermodynamics.
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
Skyrme-Hartree-Fock in the realm of nuclear mean field models
International Nuclear Information System (INIS)
Reinhard, P.G.; Reiss, C.; Maruhn, J.; Bender, M.; Buervenich, T.; Greiner, W.
2000-01-01
We discuss and compare two brands of nuclear mean field models, the Skyrme-Hartree-Fock scheme (SHF) and the relativistic mean field model (RMF). Similarities and differences are worked out on a formal basis and with respect to the models performance in describing nuclear data. The bulk observables of stable nuclei are all described very well. Differences come up when extrapolating to exotic nuclei. The typically larger asymmetry energy in RMF leads to a larger neutron skin. Superheavy nuclei are found to be very sensitive on the single particle levels particularly on the spin orbit splitting. Ground state correlations from collective surface vibrations can have a significant effect on difference observables, as two-nucleon separation energy and two-nucleon shell gap. (author)
Constructing quantum fields in a Fock space using a new picture of quantum mechanics
International Nuclear Information System (INIS)
Farrukh, M.O.
1977-11-01
For any conventional non-relativistic quantum theory of a finite number of degrees of freedom a picture is constructed called '' the scattering picture'', combining the ''nice'' properties of both the interaction and the Heisenberg pictures, and show that in the absence of bound states, the theory could be formulated in terms of a free Hamiltonian and an effective potential. The equations thus derived are generalized to the relativistic case and show that, given a Poincare invariant self-adjoint operator D densely defined on a Fock space, there exists an interacting field which is asymptotically free and has as the scattering matrix the non-trivial operator S=esup(iD), provided that D annihilates the vacuum and the one-particle states. Crossing relations could easily be imposed on D, but apart from a few comments, the problem of analyticity of S is left open
On the Fock space realizations of nonlinear algebras describing the high spin fields in AdS spaces
International Nuclear Information System (INIS)
Burdik, C.; Navratil, O.; Pashnev, A.
2002-01-01
The method of construction of Fock space realizations of Lie algebras is generalized for nonlinear algebras. We consider as an example the nonlinear algebra of constraints which describe the totally symmetric fields with higher spins in the AdS space-time
The Hartree-Fock seniority method and its foundation
International Nuclear Information System (INIS)
Gomez, J.M.G.; Prieto, C.
1987-01-01
The seniority scheme is discussed in the framewok of quasi-spin formalism. It is shown that the ground-state wave function of the seniority scheme can be determined self-consistently from a set of Hartree-Fock seniority equations derived from the variational prinicple. The method takes into account the mean-field and the pairing correlations in nuclei at the same time. Angular momentum and particle number are exactly conserved. (author)
On the Efficiency of Algorithms for Solving Hartree–Fock and Kohn–Sham Response Equations
DEFF Research Database (Denmark)
Kauczor, Joanna; Jørgensen, Poul; Norman, Patrick
2011-01-01
The response equations as occurring in the Hartree–Fock, multiconfigurational self-consistent field, and Kohn–Sham density functional theory have identical matrix structures. The algorithms that are used for solving these equations are discussed, and new algorithms are proposed where trial vectors...
International Nuclear Information System (INIS)
Lindner, J.
1992-09-01
In this thesis in the framework of our model of the field-strength dependent coupling the properties of infinitely extended, homogeneous, static, spin- and isospin-saturated nuclear matter are studied. Thereby we use the Hartree-Mean-Field and the Hartree-Fock approximation, whereby the influence of the antiparticle states in the Fermi sea is neglected. In chapter 2 the Lagrangian density basing to our model is fixed. Starting from the Walecka model we modify in the Lagrangian density the Linear coupling of the scalar field to the scalar density as follows g S φanti ψψ→g S f(φ) anti ψψ. In chapter 3 we fix three different functions f(φ). For these three cases and for the Walecka model with f(φ)=φ nuclear-matter calculations are performed. In chapter 4 for the Hartree-Fock calculations, but also very especially regarding the molecular-dynamics calculations, the properties of the Dirac spinors in the plane-wave representation are intensively studied. (orig.)
International Nuclear Information System (INIS)
Jiang Minhao; Meng Xujun
2005-01-01
The effect of the free electron background in plasmas is introduced in Hartree-Fock-Slater self-consistent field atomic model to correct the single electron energies for each electron configuration, and to provide accurate atomic data for Boltzmann-Saha equation. In the iteration process chemical potential is adjusted to change the free electron background to satisfy simultaneously the conservation of the free electrons in Saha equation as well as in Hartree-Fock-Slater self-consistent field atomic model. As examples the equations of state of the carbon and aluminum plasmas are calculated to show the applicability of this method. (authors)
Self-consistent model of confinement
International Nuclear Information System (INIS)
Swift, A.R.
1988-01-01
A model of the large-spatial-distance, zero--three-momentum, limit of QCD is developed from the hypothesis that there is an infrared singularity. Single quarks and gluons do not propagate because they have infinite energy after renormalization. The Hamiltonian formulation of the path integral is used to quantize QCD with physical, nonpropagating fields. Perturbation theory in the infrared limit is simplified by the absence of self-energy insertions and by the suppression of large classes of diagrams due to vanishing propagators. Remaining terms in the perturbation series are resummed to produce a set of nonlinear, renormalizable integral equations which fix both the confining interaction and the physical propagators. Solutions demonstrate the self-consistency of the concepts of an infrared singularity and nonpropagating fields. The Wilson loop is calculated to provide a general proof of confinement. Bethe-Salpeter equations for quark-antiquark pairs and for two gluons have finite-energy solutions in the color-singlet channel. The choice of gauge is addressed in detail. Large classes of corrections to the model are discussed and shown to support self-consistency
2016-01-01
We present the AMBER ff15ipq force field for proteins, the second-generation force field developed using the Implicitly Polarized Q (IPolQ) scheme for deriving implicitly polarized atomic charges in the presence of explicit solvent. The ff15ipq force field is a complete rederivation including more than 300 unique atomic charges, 900 unique torsion terms, 60 new angle parameters, and new atomic radii for polar hydrogens. The atomic charges were derived in the context of the SPC/Eb water model, which yields more-accurate rotational diffusion of proteins and enables direct calculation of nuclear magnetic resonance (NMR) relaxation parameters from molecular dynamics simulations. The atomic radii improve the accuracy of modeling salt bridge interactions relative to contemporary fixed-charge force fields, rectifying a limitation of ff14ipq that resulted from its use of pair-specific Lennard-Jones radii. In addition, ff15ipq reproduces penta-alanine J-coupling constants exceptionally well, gives reasonable agreement with NMR relaxation rates, and maintains the expected conformational propensities of structured proteins/peptides, as well as disordered peptides—all on the microsecond (μs) time scale, which is a critical regime for drug design applications. These encouraging results demonstrate the power and robustness of our automated methods for deriving new force fields. All parameters described here and the mdgx program used to fit them are included in the AmberTools16 distribution. PMID:27399642
Vaisberg, O. L.; Russell, C. T.; Luhmann, J. G.; Schwingenschuh, K.
1989-01-01
VEGA-1 measurements of the plasma density and magnetic field in the coma of Comet Halley show characteristic signatures over a significant portion of the outbound pass. It is found that the assumption that there is a balance between the thermal and magnetic pressures in these features can be used to obtain estimates of the plasma temperature as a function of distance from the nucleus. These estimates indicate that the ions cool from about 1.5 x 10 to the 6th K at 10 to the 5th km to 2 x 10 to the 5th K at 5 x 10 to the 4th km. The technique used here represents a novel approach whereby temperature measurements can be made in situations where only plasma density and magnetic field data are available.
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
Energy Technology Data Exchange (ETDEWEB)
Yokogawa, D., E-mail: d.yokogawa@chem.nagoya-u.ac.jp [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 464-8602 (Japan)
2016-09-07
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.
Self-consistent modelling of ICRH
International Nuclear Information System (INIS)
Hellsten, T.; Hedin, J.; Johnson, T.; Laxaaback, M.; Tennfors, E.
2001-01-01
The performance of ICRH is often sensitive to the shape of the high energy part of the distribution functions of the resonating species. This requires self-consistent calculations of the distribution functions and the wave-field. In addition to the wave-particle interactions and Coulomb collisions the effects of the finite orbit width and the RF-induced spatial transport are found to be important. The inward drift dominates in general even for a symmetric toroidal wave spectrum in the centre of the plasma. An inward drift does not necessarily produce a more peaked heating profile. On the contrary, for low concentrations of hydrogen minority in deuterium plasmas it can even give rise to broader profiles. (author)
Non linear self consistency of microtearing modes
International Nuclear Information System (INIS)
Garbet, X.; Mourgues, F.; Samain, A.
1987-01-01
The self consistency of a microtearing turbulence is studied in non linear regimes where the ergodicity of the flux lines determines the electron response. The current which sustains the magnetic perturbation via the Ampere law results from the combines action of the radial electric field in the frame where the island chains are static and of the thermal electron diamagnetism. Numerical calculations show that at usual values of β pol in Tokamaks the turbulence can create a diffusion coefficient of order ν th p 2 i where p i is the ion larmor radius and ν th the electron ion collision frequency. On the other hand, collisionless regimes involving special profiles of each mode near the resonant surface seem possible
Self-consistent velocity dependent effective interactions
International Nuclear Information System (INIS)
Kubo, Takayuki; Sakamoto, Hideo; Kammuri, Tetsuo; Kishimoto, Teruo.
1993-09-01
The field coupling method is extended to a system with a velocity dependent mean potential. By means of this method, we can derive the effective interactions which are consistent with the mean potential. The self-consistent velocity dependent effective interactions are applied to the microscopic analysis of the structures of giant dipole resonances (GDR) of 148,154 Sm, of the first excited 2 + states of Sn isotopes and of the first excited 3 - states of Mo isotopes. It is clarified that the interactions play crucial roles in describing the splitting of the resonant structure of GDR peaks, in restoring the energy weighted sum rule values, and in reducing B (Eλ) values. (author)
Massively parallel self-consistent-field calculations
International Nuclear Information System (INIS)
Tilson, J.L.
1994-01-01
The advent of supercomputers with many computational nodes each with its own independent memory makes possible extremely fast computations. The author's work, as part of the US High Performance Computing and Communications Program (HPCCP), is focused on the development of electronic structure techniques for the solution of Grand Challenge-size molecules containing hundreds of atoms. Their efforts have resulted in a fully scalable Direct-SCF program that is portable and efficient. This code, named NWCHEM, is built around a distributed-data model. This distributed data is managed by a software package called Global Arrays developed within the HPCCP. They present performance results for Direct-SCF calculations of interest to the consortium
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.
International Nuclear Information System (INIS)
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
Comparison of self-consistent calculations of the static polarizability of atoms and molecules
International Nuclear Information System (INIS)
Moullet, I.; Martins, J.L.
1990-01-01
The static dipole polarizabilities and other ground-state properties of H, H 2 , He, Na, and Na 2 are calculated using five different self-consistent schemes: Hartree--Fock, local spin density approximation, Hartree--Fock plus local density correlation, self-interaction-corrected local spin density approximation, and Hartree--Fock plus self-interaction-corrected local density correlation. The inclusion of the self-interaction corrected local spin density approximation in the Hartree--Fock method improves dramatically the calculated dissociation energies of molecules but has a small effect on the calculated polarizabilities. Correcting the local spin density calculations for self-interaction effects improves the calculated polarizability in the cases where the local spin density results are mediocre, and has only a small effect in the cases where the local spin density values are in reasonable agreement with experiment
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...... functions augmented by numerical atomic orbitals. The GW self-energy is calculated on the real frequency axis including its full frequency dependence and off-diagonal matrix elements. The mean absolute error of the ionization potential (IP) with respect to experiment is found to be 4.4, 2.6, 0.8, 0.4, and 0...
Self-consistent areas law in QCD
International Nuclear Information System (INIS)
Makeenko, Yu.M.; Migdal, A.A.
1980-01-01
The problem of obtaining the self-consistent areas law in quantum chromodynamics (QCD) is considered from the point of view of the quark confinement. The exact equation for the loop average in multicolor QCD is reduced to a bootstrap form. Its iterations yield new manifestly gauge invariant perturbation theory in the loop space, reproducing asymptotic freedom. For large loops, the areas law apprears to be a self-consistent solution
International Nuclear Information System (INIS)
Gebremariam, B.; Bogner, S.K.; Duguet, T.
2011-01-01
The density matrix expansion (DME) of Negele and Vautherin is a convenient tool to map finite-range physics associated with vacuum two- and three-nucleon interactions into the form of a Skyrme-like energy density functional (EDF) with density-dependent couplings. In this work, we apply the improved formulation of the DME proposed recently in (arXiv:0910.4979) by Gebremariam et al. to the non-local Fock energy obtained from chiral effective field theory (EFT) two-nucleon (NN) interactions at next-to-next-to-leading-order (N 2 LO). The structure of the chiral interactions is such that each coupling in the DME Fock functional can be decomposed into a coupling constant arising from zero-range contact interactions and a coupling function of the density arising from the universal long-range pion exchanges. This motivates a new microscopically-guided Skyrme phenomenology where the density-dependent couplings associated with the underlying pion-exchange interactions are added to standard empirical Skyrme functionals, and the density-independent Skyrme parameters subsequently refit to data. A link to a downloadable Mathematica notebook containing the novel density-dependent couplings is provided.
Self-consistent asset pricing models
Malevergne, Y.; Sornette, D.
2007-08-01
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 alphas and betas of the factor model are unobservable. Self-consistency leads to renormalized betas with zero effective alphas, which are observable with standard OLS regressions. When the conditions derived from internal consistency are not met, the model is necessarily incomplete, which means that some sources of risk cannot be replicated (or hedged) by a portfolio of stocks traded on the market, even for infinite economies. 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 αi at the origin between an asset i's return and the proxy's return. Self-consistency also introduces “orthogonality” and “normality” conditions linking the betas, alphas (as well as the residuals) and the weights of the proxy portfolio. Two diagnostics based on these orthogonality and normality conditions are implemented on a basket of 323 assets which have been components of the S&P500 in the period from January 1990 to February 2005. These two diagnostics show interesting departures from dynamical self-consistency starting about 2 years before the end of the Internet bubble. Assuming that the CAPM holds with the self-consistency condition, the OLS method automatically obeys the resulting orthogonality and normality conditions and therefore provides a simple way to self-consistently assess the parameters of the model by using proxy portfolios made only of the assets which are used in the CAPM regressions. Finally, the factor decomposition with the
Self-consistent electrodynamic scattering in the symmetric Bragg case
International Nuclear Information System (INIS)
Campos, H.S.
1988-01-01
We have analyzed the symmetric Bragg case, introducing a model of self consistent scattering for two elliptically polarized beams. The crystal is taken as a set of mathematical planes, each of them defined by a surface density of dipoles. We have considered the mesofield and the epifield differently from that of the Ewald's theory and, we assumed a plane of dipoles and the associated fields as a self consistent scattering unit. The exact analytical treatment when applied to any two neighbouring planes, results in a general and self consistent Bragg's equation, in terms of the amplitude and phase variations. The generalized solution for the set of N planes was obtained after introducing an absorption factor in the incident radiation, in two ways: (i) the analytical one, through a rule of field similarity, which says that the incidence occurs in both faces of the all crystal planes and also, through a matricial development with the Chebyshev polynomials; (ii) using the numerical solution we calculated, iteratively, the reflectivity, the reflection phase, the transmissivity, the transmission phase and the energy. The results are showed through reflection and transmission curves, which are characteristics as from kinematical as dynamical theories. The conservation of the energy results from the Ewald's self consistency principle is used. In the absorption case, the results show that it is not the only cause for the asymmetric form in the reflection curves. The model contains basic elements for a unified, microscope, self consistent, vectorial and exact formulation for interpretating the X ray diffraction in perfect crystals. (author)
Self-consistent RPA calculations with Skyrme-type interactions: The skyrme_rpa program
Colò, Gianluca; Cao, Ligang; Van Giai, Nguyen; Capelli, Luigi
2013-01-01
Random Phase Approximation (RPA) calculations are nowadays an indispensable tool in nuclear physics studies. We present here a complete version implemented with Skyrme-type interactions, with the spherical symmetry assumption, that can be used in cases where the effects of pairing correlations and of deformation can be ignored. The full self-consistency between the Hartree-Fock mean field and the RPA excitations is enforced, and it is numerically controlled by comparison with energy-weighted sum rules. The main limitations are that charge-exchange excitations and transitions involving spin operators are not included in this version. Program summaryProgram title: skyrme_rpa (v 1.00) Catalogue identifier: AENF_v1_0 Program summary URL: http://cpc.cs.qub.ac.uk/summaries/AENF_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 5531 No. of bytes in distributed program, including test data, etc.: 39435 Distribution format: tar.gz Programming language: FORTRAN-90/95; easily downgradable to FORTRAN-77. Computer: PC with Intel Celeron, Intel Pentium, AMD Athlon and Intel Core Duo processors. Operating system: Linux, Windows. RAM: From 4 MBytes to 150 MBytes, depending on the size of the nucleus and of the model space for RPA. Word size: The code is written with a prevalent use of double precision or REAL(8) variables; this assures 15 significant digits. Classification: 17.24. Nature of problem: Systematic observations of excitation properties in finite nuclear systems can lead to improved knowledge of the nuclear matter equation of state as well as a better understanding of the effective interaction in the medium. This is the case of the nuclear giant resonances and low-lying collective excitations, which can be described as small amplitude collective motions in the framework of
Maurer, Reinhard J; Reuter, Karsten
2013-07-07
Accurate and efficient simulation of excited state properties is an important and much aspired cornerstone in the study of adsorbate dynamics on metal surfaces. To this end, the recently proposed linear expansion Δ-self-consistent field method by Gavnholt et al. [Phys. Rev. B 78, 075441 (2008)] presents an efficient alternative to time consuming quasi-particle calculations. In this method, the standard Kohn-Sham equations of density-functional theory are solved with the constraint of a non-equilibrium occupation in a region of Hilbert-space resembling gas-phase orbitals of the adsorbate. In this work, we discuss the applicability of this method for the excited-state dynamics of metal-surface mounted organic adsorbates, specifically in the context of molecular switching. We present necessary advancements to allow for a consistent quality description of excited-state potential-energy surfaces (PESs), and illustrate the concept with the application to Azobenzene adsorbed on Ag(111) and Au(111) surfaces. We find that the explicit inclusion of substrate electronic states modifies the topologies of intra-molecular excited-state PESs of the molecule due to image charge and hybridization effects. While the molecule in gas phase shows a clear energetic separation of resonances that induce isomerization and backreaction, the surface-adsorbed molecule does not. The concomitant possibly simultaneous induction of both processes would lead to a significantly reduced switching efficiency of such a mechanism.
Energy Technology Data Exchange (ETDEWEB)
Bertrand, Thierry [Inst. de Physique Nucleaire, Lyon-1 Univ., 69 - Villeurbanne (France)
1998-12-11
The self-consistent Random Phase Approximation (SCRPA) is a method allowing in the mean-field theory inclusion of the correlations in the ground and excited states. It has the advantage of not violating the Pauli principle in contrast to RPA, that is based on the quasi-bosonic approximation; in addition, numerous applications in different domains of physics, show a possible variational character. However, the latter should be formally demonstrated. The first model studied with SCRPA is the anharmonic oscillator in the region where one of its symmetries is spontaneously broken. The ground state energy is reproduced by SCRPA more accurately than RPA, with no violation of the Ritz variational principle, what is not the case for the latter approximation. The success of SCRPA is the the same in case of ground state energy for a model mixing bosons and fermions. At the transition point the SCRPA is correcting RPA drastically, but far from this region the correction becomes negligible, both methods being of similar precision. In the deformed region in the case of RPA a spurious mode occurred due to the microscopical character of the model.. The SCRPA may also reproduce this mode very accurately and actually it coincides with an excitation in the exact spectrum 40 refs., 33 figs., 14 tabs.
Kido, Kentaro; Kasahara, Kento; Yokogawa, Daisuke; Sato, Hirofumi
2015-07-01
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 SN2 reaction (Cl- + CH3Cl → ClCH3 + Cl-) 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.
International Nuclear Information System (INIS)
Kido, Kentaro; Kasahara, Kento; Yokogawa, Daisuke; Sato, Hirofumi
2015-01-01
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 N 2 reaction (Cl − + CH 3 Cl → ClCH 3 + Cl − ) 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
Kido, Kentaro; Kasahara, Kento; Yokogawa, Daisuke; Sato, Hirofumi
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 SN2 reaction (Cl(-) + CH3Cl → ClCH3 + Cl(-)) 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.
Lauw, Y; Leermakers, F A M; Cohen Stuart, M A; Pinheiro, J P; Custers, J P A; van den Broeke, L J P; Keurentjes, J T F
2006-12-19
We perform differential potentiometric titration measurements for the binding of Ca2+ ions to micelles composed of the carboxylic acid end-standing Pluronic P85 block copolymer (i.e., CAE-85 (COOH-(EO)26-(PO)39-(EO)26-COOH)). Two different ion-selective electrodes (ISEs) are used to detect the free calcium concentration; the first ISE is an indicator electrode, and the second is a reference electrode. The titration is done by adding the block copolymers to a known solution of Ca2+ at neutral pH and high enough temperature (above the critical micellization temperature CMT) and various amount of added monovalent salt. By measuring the difference in the electromotive force between the two ISEs, the amount of Ca2+ that is bound by the micelles is calculated. This is then used to determine the binding constant of Ca2+ with the micelles, which is a missing parameter needed to perform molecular realistic self-consistent-field (SCF) calculations. It turns out that the micelles from block copolymer CAE-85 bind Ca2+ ions both electrostatically and specifically. The specific binding between Ca2+ and carboxylic groups in the corona of the micelles is modeled through the reaction equilibrium -COOCa+ -COO- + Ca2+ with pKCa = 1.7 +/- 0.06.
Self-consistency and coherent effects in nonlinear resonances
International Nuclear Information System (INIS)
Hofmann, I.; Franchetti, G.; Qiang, J.; Ryne, R. D.
2003-01-01
The influence of space charge on emittance growth is studied in simulations of a coasting beam exposed to a strong octupolar perturbation in an otherwise linear lattice, and under stationary parameters. We explore the importance of self-consistency by comparing results with a non-self-consistent model, where the space charge electric field is kept 'frozen-in' to its initial values. For Gaussian distribution functions we find that the 'frozen-in' model results in a good approximation of the self-consistent model, hence coherent response is practically absent and the emittance growth is self-limiting due to space charge de-tuning. For KV or waterbag distributions, instead, strong coherent response is found, which we explain in terms of absence of Landau damping
Final Report Fermionic Symmetries and Self consistent Shell Model
International Nuclear Information System (INIS)
Zamick, Larry
2008-01-01
In this final report in the field of theoretical nuclear physics we note important accomplishments.We were confronted with 'anomoulous' magnetic moments by the experimetalists and were able to expain them. We found unexpected partial dynamical symmetries--completely unknown before, and were able to a large extent to expain them. The importance of a self consistent shell model was emphasized.
Coupled Dyson-Schwinger equations and effects of self-consistency
International Nuclear Information System (INIS)
Wu, S.S.; Zhang, H.X.; Yao, Y.J.
2001-01-01
Using the σ-ω model as an effective tool, the effects of self-consistency are studied in some detail. A coupled set of Dyson-Schwinger equations for the renormalized baryon and meson propagators in the σ-ω model is solved self-consistently according to the dressed Hartree-Fock scheme, where the hadron propagators in both the baryon and meson self-energies are required to also satisfy this coupled set of equations. It is found that the self-consistency affects the baryon spectral function noticeably, if only the interaction with σ mesons is considered. However, there is a cancellation between the effects due to the σ and ω mesons and the additional contribution of ω mesons makes the above effect insignificant. In both the σ and σ-ω cases the effects of self-consistency on meson spectral function are perceptible, but they can nevertheless be taken account of without a self-consistent calculation. Our study indicates that to include the meson propagators in the self-consistency requirement is unnecessary and one can stop at an early step of an iteration procedure to obtain a good approximation to the fully self-consistent results of all the hadron propagators in the model, if an appropriate initial input is chosen. Vertex corrections and their effects on ghost poles are also studied
Geometry and time scales of self-consistent orbits in a modified SU(2) model
International Nuclear Information System (INIS)
Jezek, D.M.; Hernandez, E.S.; Solari, H.G.
1986-01-01
We investigate the time-dependent Hartree-Fock flow pattern of a two-level many fermion system interacting via a two-body interaction which does not preserve the parity symmetry of standard SU(2) models. The geometrical features of the time-dependent Hartree-Fock energy surface are analyzed and a phase instability is clearly recognized. The time evolution of one-body observables along self-consistent and exact trajectories are examined together with the overlaps between both orbits. Typical time scales for the determinantal motion can be set and the validity of the time-dependent Hartree-Fock approach in the various regions of quasispin phase space is discussed
Self-consistency in Capital Markets
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.
Li Manni, Giovanni; Smart, Simon D; Alavi, Ali
2016-03-08
A novel stochastic Complete Active Space Self-Consistent Field (CASSCF) method has been developed and implemented in the Molcas software package. A two-step procedure is used, in which the CAS configuration interaction secular equations are solved stochastically with the Full Configuration Interaction Quantum Monte Carlo (FCIQMC) approach, while orbital rotations are performed using an approximated form of the Super-CI method. This new method does not suffer from the strong combinatorial limitations of standard MCSCF implementations using direct schemes and can handle active spaces well in excess of those accessible to traditional CASSCF approaches. The density matrix formulation of the Super-CI method makes this step independent of the size of the CI expansion, depending exclusively on one- and two-body density matrices with indices restricted to the relatively small number of active orbitals. No sigma vectors need to be stored in memory for the FCIQMC eigensolver--a substantial gain in comparison to implementations using the Davidson method, which require three or more vectors of the size of the CI expansion. Further, no orbital Hessian is computed, circumventing limitations on basis set expansions. Like the parent FCIQMC method, the present technique is scalable on massively parallel architectures. We present in this report the method and its application to the free-base porphyrin, Mg(II) porphyrin, and Fe(II) porphyrin. In the present study, active spaces up to 32 electrons and 29 orbitals in orbital expansions containing up to 916 contracted functions are treated with modest computational resources. Results are quite promising even without accounting for the correlation outside the active space. The systems here presented clearly demonstrate that large CASSCF calculations are possible via FCIQMC-CASSCF without limitations on basis set size.
New algorithm for Hartree-Fock variational equation
International Nuclear Information System (INIS)
Iwasawa, K.; Sakata, F.; Hashimoto, Y.; Terasaki, J.
1994-08-01
Aiming at microscopically understanding the shape-coexistence phenomena, a new algorithm for obtaining many self-consistent Hartree-Fock states is developed. In contrast with the conventional numerical method of solving the constrained Hartree-Fock equation which gives the most energetically favorable state under a given constrained condition, it can find many high-lying Hartree-Fock states as well as many continuous constraint Hartree-Fock solutions by dictating their configurations through some reference state. Numerical calculation is performed by using the Skyrme III. (author)
Self-consistent gravitational self-force
International Nuclear Information System (INIS)
Pound, Adam
2010-01-01
I review the problem of motion for small bodies in general relativity, with an emphasis on developing a self-consistent treatment of the gravitational self-force. An analysis of the various derivations extant in the literature leads me to formulate an asymptotic expansion in which the metric is expanded while a representative worldline is held fixed. I discuss the utility of this expansion for both exact point particles and asymptotically small bodies, contrasting it with a regular expansion in which both the metric and the worldline are expanded. Based on these preliminary analyses, I present a general method of deriving self-consistent equations of motion for arbitrarily structured (sufficiently compact) small bodies. My method utilizes two expansions: an inner expansion that keeps the size of the body fixed, and an outer expansion that lets the body shrink while holding its worldline fixed. By imposing the Lorenz gauge, I express the global solution to the Einstein equation in the outer expansion in terms of an integral over a worldtube of small radius surrounding the body. Appropriate boundary data on the tube are determined from a local-in-space expansion in a buffer region where both the inner and outer expansions are valid. This buffer-region expansion also results in an expression for the self-force in terms of irreducible pieces of the metric perturbation on the worldline. Based on the global solution, these pieces of the perturbation can be written in terms of a tail integral over the body's past history. This approach can be applied at any order to obtain a self-consistent approximation that is valid on long time scales, both near and far from the small body. I conclude by discussing possible extensions of my method and comparing it to alternative approaches.
Fock exchange in meson theories of nuclei
International Nuclear Information System (INIS)
Bolsterli, M.
1986-01-01
The Fock exchange term in meson field theories of nuclear systems is shown to arise from a two-loop ground-state self-energy diagram. Evaluation of this diagram gives the relativistic or semirelativistic analog of the Fock exchange energy; it differs from the nucleon-nucleon Fock energy in including retardation effects. In finite meson-field theories of nuclear systems, the variational nature of the meson-field analog of the Hartree-Fock energy functional can be further elucidated. 4 refs
Self-consistent equilibria in the pulsar magnetosphere
International Nuclear Information System (INIS)
Endean, V.G.
1976-01-01
For a 'collisionless' pulsar magnetosphere the self-consistent equilibrium particle distribution functions are functions of the constants of the motion ony. Reasons are given for concluding that to a good approximation they will be functions of the rotating frame Hamiltonian only. This is shown to result in a rigid rotation of the plasma, which therefore becomes trapped inside the velocity of light cylinder. The self-consistent field equations are derived, and a method of solving them is illustrated. The axial component of the magnetic field decays to zero at the plasma boundary. In practice, some streaming of particles into the wind zone may occur as a second-order effect. Acceleration of such particles to very high energies is expected when they approach the velocity of light cylinder, but they cannot be accelerated to very high energies near the star. (author)
Lee, Hoyoung; Kim, Dae Hwan; Witte, Kevin N; Ohn, Kimberly; Choi, Je; Akgun, Bulent; Satija, Sushil; Won, You-Yeon
2012-06-21
By use of a combined experimental and theoretical approach, a model poly(ethylene oxide) (PEO) brush system, prepared by spreading a poly(ethylene oxide)-poly(n-butyl acrylate) (PEO-PnBA) amphiphilic diblock copolymer onto an air-water interface, was investigated. The polymer segment density profiles of the PEO brush in the direction normal to the air-water interface under various grafting density conditions were determined by using the neutron reflectivity (NR) measurement technique. To achieve a theoretically sound analysis of the reflectivity data, we used a data analysis method that utilizes the self-consistent field (SCF) theoretical modeling as a tool for predicting expected reflectivity results for comparison with the experimental data. Using this data analysis technique, we discovered that the effective Flory-Huggins interaction parameter of the PEO brush chains is significantly greater than that corresponding to the θ condition in Flory-Huggins solutions (i.e., χ(PEO-water)(brush chains)/χ(PEO-water)(θ condition) ≈ 1.2), suggesting that contrary to what is more commonly observed for PEO in normal situations (χ(PEO-water)(free chains)/χ(PEO-water)(θ condition) ≈ 0.92), the PEO chains are actually not "hydrophilic" when they exist as polymer brush chains, because of the many body interactions that are forced to be effective in the brush situation. This result is further supported by the fact that the surface pressures of the PEO brush calculated on the basis of the measured χ(PEO-water) value are in close agreement with the experimental surface pressure-area isotherm data. The SCF theoretical analysis of the surface pressure behavior of the PEO brush also suggests that even though the grafted PEO chains experience a poor solvent environment, the PEO brush layer exhibits positive surface pressures, because the hydrophobicity of the PEO brush chains (which favors compression) is insufficient to overcome the opposing effect of the chain
Instability of the cranked Hartree-Fock-Bogoliubov field in backbending region
International Nuclear Information System (INIS)
Horibata, Takatoshi; Onishi, Naoki.
1981-07-01
The stability condition of the cranked HFB field is examined explicitly by solving the eigen value equation for the second order variation of the energy, which is reduced to an algebraic equation through a coupled dispersion formula. We confirm that the HFB field is unstable in the backbending region of irregular rotational band, even though the frequency of the softest RPA mode stays in positive value. We investigate properties of the softest mode in detail. (author)
Self-consistent potential variations in magnetic wells
International Nuclear Information System (INIS)
Kesner, J.; Knorr, G.; Nicholson, D.R.
1981-01-01
Self-consistent electrostatic potential variations are considered in a spatial region of weak magnetic field, as in the proposed tandem mirror thermal barriers (with no trapped ions). For some conditions, equivalent to ion distributions with a sufficiently high net drift speed along the magnetic field, the desired potential depressions are found. When the net drift speed is not high enough, potential depressions are found only in combination with strong electric fields on the boundaries of the system. These potential depressions are not directly related to the magnetic field depression. (author)
Quantitative verification of ab initio self-consistent laser theory.
Ge, Li; Tandy, Robert J; Stone, A D; Türeci, Hakan E
2008-10-13
We generalize and test the recent "ab initio" self-consistent (AISC) time-independent semiclassical laser theory. This self-consistent formalism generates all the stationary lasing properties in the multimode regime (frequencies, thresholds, internal and external fields, output power and emission pattern) from simple inputs: the dielectric function of the passive cavity, the atomic transition frequency, and the transverse relaxation time of the lasing transition.We find that the theory gives excellent quantitative agreement with full time-dependent simulations of the Maxwell-Bloch equations after it has been generalized to drop the slowly-varying envelope approximation. The theory is infinite order in the non-linear hole-burning interaction; the widely used third order approximation is shown to fail badly.
Self-consistent nuclear energy systems
International Nuclear Information System (INIS)
Shimizu, A.; Fujiie, Y.
1995-01-01
A concept of self-consistent energy systems (SCNES) has been proposed as an ultimate goal of the nuclear energy system in the coming centuries. SCNES should realize a stable and unlimited energy supply without endangering the human race and the global environment. It is defined as a system that realizes at least the following four objectives simultaneously: (a) energy generation -attain high efficiency in the utilization of fission energy; (b) fuel production - secure inexhaustible energy source: breeding of fissile material with the breeding ratio greater than one and complete burning of transuranium through recycling; (c) burning of radionuclides - zero release of radionuclides from the system: complete burning of transuranium and elimination of radioactive fission products by neutron capture reactions through recycling; (d) system safety - achieve system safety both for the public and experts: eliminate criticality-related safety issues by using natural laws and simple logic. This paper describes the concept of SCNES and discusses the feasibility of the system. Both ''neutron balance'' and ''energbalance'' of the system are introduced as the necessary conditions to be satisfied at least by SCNES. Evaluations made so far indicate that both the neutron balance and the energy balance can be realized by fast reactors but not by thermal reactors. Concerning the system safety, two safety concepts: ''self controllability'' and ''self-terminability'' are introduced to eliminate the criticality-related safety issues in fast reactors. (author)
International Nuclear Information System (INIS)
Molique, H.; Dudek, J.
1997-01-01
A particle-number conserving approach is presented to solve the nuclear mean-field plus pairing Hamiltonian problem with a realistic deformed Woods-Saxon single-particle potential. The method is designed for the state-dependent monopole pairing Hamiltonian H pair =summation αβ G αβ c α † c bar α † c bar β c β with an arbitrary set of matrix elements G αβ . Symmetries of the Hamiltonians on the many-body level are discussed using the language of P symmetry introduced earlier in the literature and are employed to diagonalize the problem; the only essential approximation used is a many-body (Fock-space) basis cutoff. An optimal basis construction is discussed and the stability of the final result with respect to the basis cutoff is illustrated in details. Extensions of the concept of P symmetry are introduced and their consequences for an optimal many-body basis cutoff construction are exploited. An algorithm is constructed allowing to solve the pairing problems in the many-body spaces corresponding to p∼40 particles on n∼80 levels and for several dozens of lowest lying states with precision ∼(1 endash 2) % within seconds of the CPU time on a CRAY computer. Among applications, the presence of the low-lying seniority s=0 solutions, that are usually poorly described in terms of the standard approximations (BCS, HFB), is discussed and demonstrated to play a role in the interpretation of the spectra of rotating nuclei. copyright 1997 The American Physical Society
Self-consistent theory of finite Fermi systems and radii of nuclei
International Nuclear Information System (INIS)
Saperstein, E. E.; Tolokonnikov, S. V.
2011-01-01
Present-day self-consistent approaches in nuclear theory were analyzed from the point of view of describing distributions of nuclear densities. The generalized method of the energy density functional due to Fayans and his coauthors (this is the most successful version of the self-consistent theory of finite Fermi systems) was the first among the approaches under comparison. The second was the most successful version of the Skyrme-Hartree-Fock method with the HFB-17 functional due to Goriely and his coauthors. Charge radii of spherical nuclei were analyzed in detail. Several isotopic chains of deformed nuclei were also considered. Charge-density distributions ρ ch (r) were calculated for several spherical nuclei. They were compared with model-independent data extracted from an analysis of elastic electron scattering on nuclei.
Relativistic many-body perturbation-theory calculations based on Dirac-Fock-Breit wave functions
International Nuclear Information System (INIS)
Ishikawa, Y.; Quiney, H.M.
1993-01-01
A relativistic many-body perturbation theory based on the Dirac-Fock-Breit wave functions has been developed and implemented by employing analytic basis sets of Gaussian-type functions. The instantaneous Coulomb and low-frequency Breit interactions are treated using a unified formalism in both the construction of the Dirac-Fock-Breit self-consistent-field atomic potential and in the evaluation of many-body perturbation-theory diagrams. The relativistic many-body perturbation-theory calculations have been performed on the helium atom and ions of the helium isoelectronic sequence up to Z=50. The contribution of the low-frequency Breit interaction to the relativistic correlation energy is examined for the helium isoelectronic sequence
Theories of the nuclear ground state beyond Hartree-Fock
International Nuclear Information System (INIS)
Gogny, D.
1979-01-01
Intensive efforts have been invested toward defining a microscopic approach, simple enough to render feasible systematic calculations of nuclear structure and of the some time sufficiently rich in information as to serve for updating traditional microscopic approaches to the collective excitations. Our starting point is the mean field approximation with density dependent effective forces. To describe the collective excitations we use the two well known extensions based on the H.F. theory namely the random phase approximation and the adiabatic approximation to the time dependent Hartree-Fock theory. The purpose of this paper is to show what sort of calculations can be effectively carried out in the frame of such fully self consistent approaches. (KBE) 891 KBE/KBE 892 ARA
Self-consistent electron transport in collisional plasmas
International Nuclear Information System (INIS)
Mason, R.J.
1982-01-01
A self-consistent scheme has been developed to model electron transport in evolving plasmas of arbitrary classical collisionality. The electrons and ions are treated as either multiple donor-cell fluids, or collisional particles-in-cell. Particle suprathermal electrons scatter off ions, and drag against fluid background thermal electrons. The background electrons undergo ion friction, thermal coupling, and bremsstrahlung. The components move in self-consistent advanced E-fields, obtained by the Implicit Moment Method, which permits Δt >> ω/sub p/ -1 and Δx >> lambda/sub D/ - offering a 10 2 - 10 3 -fold speed-up over older explicit techniques. The fluid description for the background plasma components permits the modeling of transport in systems spanning more than a 10 7 -fold change in density, and encompassing contiguous collisional and collisionless regions. Results are presented from application of the scheme to the modeling of CO 2 laser-generated suprathermal electron transport in expanding thin foils, and in multi-foil target configurations
Self-consistent theory of a harmonic gyroklystron with a minimum Q cavity
International Nuclear Information System (INIS)
Tran, T.M.; Kreischer, K.E.; Temkin, R.J.
1986-01-01
In this paper, the energy extraction stage of the gyroklystron [in Advances in Electronics and Electron Physics, edited by C. Marton (Academic, New York, 1979), Vol. 1, pp. 1--54], with a minimum Q cavity is investigated by using a self-consistent radio-frequency (rf) field model. In the low-field, low-current limit, expressions for the self-consistent field and the resulting energy extraction efficiency are derived analytically for an arbitrary cyclotron harmonic number. To our knowledge, these are the first analytic results for the self-consistent field structure and efficiency of a gyrotron device. The large signal regime analysis is carried out by numerically integrating the coupled self-consistent equations. Several examples in this regime are presented
Self-consistent green function calculations for isospin asymmetric nuclear matter
International Nuclear Information System (INIS)
Mansour, Hesham; Gad, Khalaf; Hassaneen, Khaled S.A.
2010-01-01
The one-body potentials for protons and neutrons are obtained from the self-consistent Green-function calculations of asymmetric nuclear matter, in particular their dependence on the degree of proton/neutron asymmetry. Results of the binding energy per nucleon as a function of the density and asymmetry parameter are presented for the self-consistent Green function approach using the CD-Bonn potential. For the sake of comparison, the same calculations are performed using the Brueckner-Hartree-Fock approximation. The contribution of the hole-hole terms leads to a repulsive contribution to the energy per nucleon which increases with the nuclear density. The incompressibility for asymmetric nuclear matter has been also investigated in the framework of the self-consistent Green-function approach using the CD-Bonn potential. The behavior of the incompressibility is studied for different values of the nuclear density and the neutron excess parameter. The nuclear symmetry potential at fixed nuclear density is also calculated and its value decreases with increasing the nucleon energy. In particular, the nuclear symmetry potential at saturation density changes from positive to negative values at nucleon kinetic energy of about 200 MeV. For the sake of comparison, the same calculations are performed using the Brueckner-Hartree-Fock approximation. The proton/neutron effective mass splitting in neutron-rich matter has been studied. The predicted isospin splitting of the proton/neutron effective mass splitting in neutron-rich matter is such that m n * ≥ m p * . (author)
Simulations of tokamak disruptions including self-consistent temperature evolution
International Nuclear Information System (INIS)
Bondeson, A.
1986-01-01
Three-dimensional simulations of tokamaks have been carried out, including self-consistent temperature evolution with a highly anisotropic thermal conductivity. The simulations extend over the transport time-scale and address the question of how disruptive current profiles arise at low-q or high-density operation. Sharply defined disruptive events are triggered by the m/n=2/1 resistive tearing mode, which is mainly affected by local current gradients near the q=2 surface. If the global current gradient between q=2 and q=1 is sufficiently steep, the m=2 mode starts a shock which accelerates towards the q=1 surface, leaving stochastic fields, a flattened temperature profile and turbulent plasma behind it. For slightly weaker global current gradients, a shock may form, but it will dissipate before reaching q=1 and may lead to repetitive minidisruptions which flatten the temperature profile in a region inside the q=2 surface. (author)
Self-Consistent Dynamical Model of the Broad Line Region
Energy Technology Data Exchange (ETDEWEB)
Czerny, Bozena [Center for Theoretical Physics, Polish Academy of Sciences, Warsaw (Poland); Li, Yan-Rong [Key Laboratory for Particle Astrophysics, Institute of High Energy Physics, Chinese Academy of Sciences, Beijing (China); Sredzinska, Justyna; Hryniewicz, Krzysztof [Copernicus Astronomical Center, Polish Academy of Sciences, Warsaw (Poland); Panda, Swayam [Center for Theoretical Physics, Polish Academy of Sciences, Warsaw (Poland); Copernicus Astronomical Center, Polish Academy of Sciences, Warsaw (Poland); Wildy, Conor [Center for Theoretical Physics, Polish Academy of Sciences, Warsaw (Poland); Karas, Vladimir, E-mail: bcz@cft.edu.pl [Astronomical Institute, Czech Academy of Sciences, Prague (Czech Republic)
2017-06-22
We develop a self-consistent description of the Broad Line Region based on the concept of a failed wind powered by radiation pressure acting on a dusty accretion disk atmosphere in Keplerian motion. The material raised high above the disk is illuminated, dust evaporates, and the matter falls back toward the disk. This material is the source of emission lines. The model predicts the inner and outer radius of the region, the cloud dynamics under the dust radiation pressure and, subsequently, the gravitational field of the central black hole, which results in asymmetry between the rise and fall. Knowledge of the dynamics allows us to predict the shapes of the emission lines as functions of the basic parameters of an active nucleus: black hole mass, accretion rate, black hole spin (or accretion efficiency) and the viewing angle with respect to the symmetry axis. Here we show preliminary results based on analytical approximations to the cloud motion.
Self-consistent modeling of amorphous silicon devices
International Nuclear Information System (INIS)
Hack, M.
1987-01-01
The authors developed a computer model to describe the steady-state behaviour of a range of amorphous silicon devices. It is based on the complete set of transport equations and takes into account the important role played by the continuous distribution of localized states in the mobility gap of amorphous silicon. Using one set of parameters they have been able to self-consistently simulate the current-voltage characteristics of p-i-n (or n-i-p) solar cells under illumination, the dark behaviour of field-effect transistors, p-i-n diodes and n-i-n diodes in both the ohmic and space charge limited regimes. This model also describes the steady-state photoconductivity of amorphous silicon, in particular, its dependence on temperature, doping and illumination intensity
Self-consistent Langmuir waves in resonantly driven thermal plasmas
Lindberg, R. R.; Charman, A. E.; Wurtele, J. S.
2007-12-01
The longitudinal dynamics of a resonantly driven Langmuir wave are analyzed in the limit that the growth of the electrostatic wave is slow compared to the bounce frequency. Using simple physical arguments, the nonlinear distribution function is shown to be nearly invariant in the canonical particle action, provided both a spatially uniform term and higher-order spatial harmonics are included along with the fundamental in the longitudinal electric field. Requirements of self-consistency with the electrostatic potential yield the basic properties of the nonlinear distribution function, including a frequency shift that agrees closely with driven, electrostatic particle simulations over a range of temperatures. This extends earlier work on nonlinear Langmuir waves by Morales and O'Neil [G. J. Morales and T. M. O'Neil, Phys. Rev. Lett. 28, 417 (1972)] and Dewar [R. L. Dewar, Phys. Plasmas 15, 712 (1972)], and could form the basis of a reduced kinetic treatment of plasma dynamics for accelerator applications or Raman backscatter.
Self-consistent Langmuir waves in resonantly driven thermal plasmas
International Nuclear Information System (INIS)
Lindberg, R. R.; Charman, A. E.; Wurtele, J. S.
2007-01-01
The longitudinal dynamics of a resonantly driven Langmuir wave are analyzed in the limit that the growth of the electrostatic wave is slow compared to the bounce frequency. Using simple physical arguments, the nonlinear distribution function is shown to be nearly invariant in the canonical particle action, provided both a spatially uniform term and higher-order spatial harmonics are included along with the fundamental in the longitudinal electric field. Requirements of self-consistency with the electrostatic potential yield the basic properties of the nonlinear distribution function, including a frequency shift that agrees closely with driven, electrostatic particle simulations over a range of temperatures. This extends earlier work on nonlinear Langmuir waves by Morales and O'Neil [G. J. Morales and T. M. O'Neil, Phys. Rev. Lett. 28, 417 (1972)] and Dewar [R. L. Dewar, Phys. Plasmas 15, 712 (1972)], and could form the basis of a reduced kinetic treatment of plasma dynamics for accelerator applications or Raman backscatter
Self-Consistent Dynamical Model of the Broad Line Region
Directory of Open Access Journals (Sweden)
Bozena Czerny
2017-06-01
Full Text Available We develop a self-consistent description of the Broad Line Region based on the concept of a failed wind powered by radiation pressure acting on a dusty accretion disk atmosphere in Keplerian motion. The material raised high above the disk is illuminated, dust evaporates, and the matter falls back toward the disk. This material is the source of emission lines. The model predicts the inner and outer radius of the region, the cloud dynamics under the dust radiation pressure and, subsequently, the gravitational field of the central black hole, which results in asymmetry between the rise and fall. Knowledge of the dynamics allows us to predict the shapes of the emission lines as functions of the basic parameters of an active nucleus: black hole mass, accretion rate, black hole spin (or accretion efficiency and the viewing angle with respect to the symmetry axis. Here we show preliminary results based on analytical approximations to the cloud motion.
Nuclear charge-exchange excitations in a self-consistent covariant approach
International Nuclear Information System (INIS)
Liang, Haozhao
2010-01-01
Nowadays, charge-exchange excitations in nuclei become one of the central topics in nuclear physics and astrophysics. Basically, a systematic pattern of the energy and collectivity of these excitations could provide direct information on the spin and isospin properties of the in-medium nuclear interaction, and the equation of state of asymmetric nuclear matter. Furthermore, a basic and critical quantity in nuclear structure, neutron skin thickness, can be determined indirectly by the sum rule of spin-dipole resonances (SDR) or the excitation energy spacing between the isobaric analog states (IAS) and Gamow-Teller resonances (GTR). More generally, charge-exchange excitations allow one to attack other kinds of problems outside the realm of nuclear structure, like the description of neutron star and supernova evolutions, the β-decay of nuclei which lie on the r-process path of stellar nucleosynthesis, and the neutrino-nucleus cross sections. They also play an essential role in extracting the value of the Cabibbo-Kobayashi-Maskawa (CKM) matrix element V ud via the nuclear 0 + → 0 + superallowed Fermi β decays. For all these reasons, it is important to develop the microscopic theories of charge-exchange excitations and it is the main motivation of the present work. In this work, a fully self-consistent charge-exchange relativistic random phase approximation (RPA) based on the relativistic Hartree-Fock (RHF) approach is established. Its self-consistency is verified by the so-called IAS check. This approach is then applied to investigate the nuclear spin-isospin resonances, isospin symmetry-breaking corrections for the superallowed β decays, and the charged-current neutrino-nucleus cross sections. For two important spin-isospin resonances, GTR and SDR, it is shown that a very satisfactory agreement with the experimental data can be obtained without any readjustment of the energy functional. Furthermore, the isoscalar mesons are found to play an essential role in spin
Self-Consistent Study of Conjugated Aromatic Molecular Transistors
International Nuclear Information System (INIS)
Jing, Wang; Yun-Ye, Liang; Hao, Chen; Peng, Wang; Note, R.; Mizuseki, H.; Kawazoe, Y.
2010-01-01
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. (condensed matter: electronic structure, electrical, magnetic, and optical properties)
Quasi-Particle Self-Consistent GW for Molecules.
Kaplan, F; Harding, M E; Seiler, C; Weigend, F; Evers, F; van Setten, M J
2016-06-14
We present the formalism and implementation of quasi-particle self-consistent GW (qsGW) and eigenvalue only quasi-particle self-consistent GW (evGW) adapted to standard quantum chemistry packages. Our implementation is benchmarked against high-level quantum chemistry computations (coupled-cluster theory) and experimental results using a representative set of molecules. Furthermore, we compare the qsGW approach for five molecules relevant for organic photovoltaics to self-consistent GW results (scGW) and analyze the effects of the self-consistency on the ground state density by comparing calculated dipole moments to their experimental values. We show that qsGW makes a significant improvement over conventional G0W0 and that partially self-consistent flavors (in particular evGW) can be excellent alternatives.
Self-consistent one-gluon exchange in soliton bag models
International Nuclear Information System (INIS)
Dodd, L.R.; Adelaide Univ.; Williams, A.G.
1988-01-01
The treatment of soliton bag models as two-point boundary value problems is extended to include self-consistent one-gluon exchange interactions. The colour-magnetic contribution to the nucleon-delta mass splitting is calculated self-consistently in the mean-field, one-gluon-exchange approximation for the Friedberg-Lee and Nielsen-Patkos models. Small glueball mass parameters (m GB ∝ 500 MeV) are favoured. Comparisons with previous calculations are made. (orig.)
Quasiparticle self-consistent GW method: a short summary
International Nuclear Information System (INIS)
Kotani, Takao; Schilfgaarde, Mark van; Faleev, Sergey V; Chantis, Athanasios
2007-01-01
We have developed a quasiparticle self-consistent GW method (QSGW), which is a new self-consistent method to calculate the electronic structure within the GW approximation. The method is formulated based on the idea of a self-consistent perturbation; the non-interacting Green function G 0 , which is the starting point for GWA to obtain G, is determined self-consistently so as to minimize the perturbative correction generated by GWA. After self-consistency is attained, we have G 0 , W (the screened Coulomb interaction) and G self-consistently. This G 0 can be interpreted as the optimum non-interacting propagator for the quasiparticles. We will summarize some theoretical discussions to justify QSGW. Then we will survey results which have been obtained up to now: e.g., band gaps for normal semiconductors are predicted to a precision of 0.1-0.3 eV; the self-consistency including the off-diagonal part is required for NiO and MnO; and so on. There are still some remaining disagreements with experiments; however, they are very systematic, and can be explained from the neglect of excitonic effects
Self-consistent RPA and the time-dependent density matrix approach
Energy Technology Data Exchange (ETDEWEB)
Schuck, P. [Institut de Physique Nucleaire, Orsay (France); CNRS et Universite Joseph Fourier, Laboratoire de Physique et Modelisation des Milieux Condenses, Grenoble (France); Tohyama, M. [Kyorin University School of Medicine, Mitaka, Tokyo (Japan)
2016-10-15
The time-dependent density matrix (TDDM) or BBGKY (Bogoliubov, Born, Green, Kirkwood, Yvon) approach is decoupled and closed at the three-body level in finding a natural representation of the latter in terms of a quadratic form of two-body correlation functions. In the small amplitude limit an extended RPA coupled to an also extended second RPA is obtained. Since including two-body correlations means that the ground state cannot be a Hartree-Fock state, naturally the corresponding RPA is upgraded to Self-Consistent RPA (SCRPA) which was introduced independently earlier and which is built on a correlated ground state. SCRPA conserves all the properties of standard RPA. Applications to the exactly solvable Lipkin and the 1D Hubbard models show good performances of SCRPA and TDDM. (orig.)
International Nuclear Information System (INIS)
Quentin, Philippe.
1975-01-01
A self-consistent description of deformed nuclei is presented in the Hartree-Fock approximation after correcting in an approximate but variational way for pairing correlations. Density dependent phenomenological effective interactions have been used, mainly according to the Skyrme's parametrization. Methods in use and various related approximations are reviewed in an extensive way. Calculated nuclei belong to the s-d shell, to the rare earth region, to the two transitional regions before and after the latter region, and to the actinide region. For all these nuclei, calculated deformation properties agree remarkably well with experimental data. Such results are extensively compared with those obtained in the more phenomenological approach due to Strutinsky. Finally the hypotheses formulated by Strutinsky are checked numerically in a systematic way, thus leading to the conclusion of the validity of the Strutinsky method [fr
Self-consistency corrections in effective-interaction calculations
International Nuclear Information System (INIS)
Starkand, Y.; Kirson, M.W.
1975-01-01
Large-matrix extended-shell-model calculations are used to compute self-consistency corrections to the effective interaction and to the linked-cluster effective interaction. The corrections are found to be numerically significant and to affect the rate of convergence of the corresponding perturbation series. The influence of various partial corrections is tested. It is concluded that self-consistency is an important effect in determining the effective interaction and improving the rate of convergence. (author)
Vibrational self-consistent field theory using optimized curvilinear coordinates.
Bulik, Ireneusz W; Frisch, Michael J; Vaccaro, Patrick H
2017-07-28
A vibrational SCF model is presented in which the functions forming the single-mode functions in the product wavefunction are expressed in terms of internal coordinates and the coordinates used for each mode are optimized variationally. This model involves no approximations to the kinetic energy operator and does not require a Taylor-series expansion of the potential. The non-linear optimization of coordinates is found to give much better product wavefunctions than the limited variations considered in most previous applications of SCF methods to vibrational problems. The approach is tested using published potential energy surfaces for water, ammonia, and formaldehyde. Variational flexibility allowed in the current ansätze results in excellent zero-point energies expressed through single-product states and accurate fundamental transition frequencies realized by short configuration-interaction expansions. Fully variational optimization of single-product states for excited vibrational levels also is discussed. The highlighted methodology constitutes an excellent starting point for more sophisticated treatments, as the bulk characteristics of many-mode coupling are accounted for efficiently in terms of compact wavefunctions (as evident from the accurate prediction of transition frequencies).
International Nuclear Information System (INIS)
Neese, Frank; Wennmohs, Frank; Hansen, Andreas; Becker, Ute
2009-01-01
In this paper, the possibility is explored to speed up Hartree-Fock and hybrid density functional calculations by forming the Coulomb and exchange parts of the Fock matrix by different approximations. For the Coulomb part the previously introduced Split-RI-J variant (F. Neese, J. Comput. Chem. 24 (2003) 1740) of the well-known 'density fitting' approximation is used. The exchange part is formed by semi-numerical integration techniques that are closely related to Friesner's pioneering pseudo-spectral approach. Our potentially linear scaling realization of this algorithm is called the 'chain-of-spheres exchange' (COSX). A combination of semi-numerical integration and density fitting is also proposed. Both Split-RI-J and COSX scale very well with the highest angular momentum in the basis sets. It is shown that for extended basis sets speed-ups of up to two orders of magnitude compared to traditional implementations can be obtained in this way. Total energies are reproduced with an average error of <0.3 kcal/mol as determined from extended test calculations with various basis sets on a set of 26 molecules with 20-200 atoms and up to 2000 basis functions. Reaction energies agree to within 0.2 kcal/mol (Hartree-Fock) or 0.05 kcal/mol (hybrid DFT) with the canonical values. The COSX algorithm parallelizes with a speedup of 8.6 observed for 10 processes. Minimum energy geometries differ by less than 0.3 pm in the bond distances and 0.5 deg. in the bond angels from their canonical values. These developments enable highly efficient and accurate self-consistent field calculations including nonlocal Hartree-Fock exchange for large molecules. In combination with the RI-MP2 method and large basis sets, second-order many body perturbation energies can be obtained for medium sized molecules with unprecedented efficiency. The algorithms are implemented into the ORCA electronic structure system
Properties of nuclear and neutron matter in a relativistic Hartree-Fock theory
International Nuclear Information System (INIS)
Horowitz, C.J.; Serot, B.D.
1983-01-01
Relativistic-Hartree-Fock (HF) equations are derived for an infinite system of mesons and baryons in the framework of a renormalizable relativistic quantum field theory. The derivation is based on a diagrammatic approach and Dyson's equation for the baryon propagator. The result is a set of coupled, nonlinear integral equations for the baryon self-energy with a self-consistency condition on the single-particle spectrum. The HF equations are solved for nuclear and neutron matter in the Walecka model, which contains neutral scalar and vector mesons. After renormalizing model parameters to reproduce nuclear matter saturation properties, HF results at low to moderate densities are similar to those in the mean-field (Hartree) approximation. Self-consistent exchange corrections to the Hartree equation of state become negligible at high densities. Rho- and pi-meson exchanges are incorporated using a renormalizable gauge-theory model. A chiral transformation of the lagrangian is used to replace the pseudoscalar πN coupling with a pseudovector coupling, for which one-pion exchange is a reasonable first approximation. This transformation maintains the model's renormalizability so that corrections may be evaluated. Pion exchange has a small effect on the HF results of the Walecka model and brings HF results in closer in closer agreement with the mean-field theory. The diagrammatic techniques used here retain the mesonic degrees of freedom and are simple enough to be extended to more refined self-consistent approximations. (orig.)
Self-consistent collective coordinate method for large amplitude collective motions
International Nuclear Information System (INIS)
Sakata, F.; Hashimoto, Y.; Marumori, T.; Une, T.
1982-01-01
A recent development of the self-consistent collective coordinate method is described. The self-consistent collective coordinate method was proposed on the basis of the fundamental principle called the invariance principle of the Schroedinger equation. If this is formulated within a framework of the time dependent Hartree Fock (TDHF) theory, a classical version of the theory is obtained. A quantum version of the theory is deduced by formulating it within a framework of the unitary transformation method with auxiliary bosons. In this report, the discussion is concentrated on a relation between the classical theory and the quantum theory, and an applicability of the classical theory. The aim of the classical theory is to extract a maximally decoupled collective subspace out of a huge dimensional 1p - 1h parameter space introduced by the TDHF theory. An intimate similarity between the classical theory and a full quantum boson expansion method (BEM) was clarified. Discussion was concentrated to a simple Lipkin model. Then a relation between the BEM and the unitary transformation method with auxiliary bosons was discussed. It became clear that the quantum version of the theory had a strong relation to the BEM, and that the BEM was nothing but a quantum analogue of the present classical theory. The present theory was compared with the full TDHF calculation by using a simple model. (Kato, T.)
Nonlinear and self-consistent treatment of ECRH
Energy Technology Data Exchange (ETDEWEB)
Tsironis, C.; Vlahos, L.
2005-07-01
A self-consistent formulation for the nonlinear interaction of electromagnetic waves with relativistic magnetized electrons is applied for the description of the ECRH. In general, electron-cyclotron absorption is the result of resonances between the cyclotron harmonics and the Doppler-shifted waver frequency. The resonant interaction results to an intense wave-particle energy exchange and an electron acceleration, and for that reason it is widely applied in fusion experiments for plasma heating and current drive. The linear theory, for the wave absorption, as well as the quasilinear theory for the electron distribution function, are the most frequently-used tools for the study of wave-particle interactions. However, in many cases the validity of these theories is violated, namely cases where nonlinear effects, like, e. g. particle trapping in the wave field, are dominant in the particle phase-space. Our model consists of electrons streaming and gyrating in a tokamak plasma slab, which is finite in the directions perpendicular to the main magnetic field. The particles interact with an electromagnetic electron-cyclotron wave of the ordinary (O-) or the extraordinary (X-) mode. A set of nonlinear and relativistic equations is derived, which take into account the effects of the charged particle motions on the wave. These consist of the equations of motion for the plasma electrons in the slab, as well as the wave equation in terms of the vector potential. The effect of the electron motions on the temporal evolution of the wave is reflected in the current density source term. (Author)
Nonlinear and self-consistent treatment of ECRH
International Nuclear Information System (INIS)
Tsironis, C.; Vlahos, L.
2005-01-01
A self-consistent formulation for the nonlinear interaction of electromagnetic waves with relativistic magnetized electrons is applied for the description of the ECRH. In general, electron-cyclotron absorption is the result of resonances between the cyclotron harmonics and the Doppler-shifted waver frequency. The resonant interaction results to an intense wave-particle energy exchange and an electron acceleration, and for that reason it is widely applied in fusion experiments for plasma heating and current drive. The linear theory, for the wave absorption, as well as the quasilinear theory for the electron distribution function, are the most frequently-used tools for the study of wave-particle interactions. However, in many cases the validity of these theories is violated, namely cases where nonlinear effects, like, e. g. particle trapping in the wave field, are dominant in the particle phase-space. Our model consists of electrons streaming and gyrating in a tokamak plasma slab, which is finite in the directions perpendicular to the main magnetic field. The particles interact with an electromagnetic electron-cyclotron wave of the ordinary (O-) or the extraordinary (X-) mode. A set of nonlinear and relativistic equations is derived, which take into account the effects of the charged particle motions on the wave. These consist of the equations of motion for the plasma electrons in the slab, as well as the wave equation in terms of the vector potential. The effect of the electron motions on the temporal evolution of the wave is reflected in the current density source term. (Author)
Self-consistent approximations beyond the CPA: Part II
International Nuclear Information System (INIS)
Kaplan, T.; Gray, L.J.
1982-01-01
This paper concentrates on a self-consistent approximation for random alloys developed by Kaplan, Leath, Gray, and Diehl. The construction of the augmented space formalism for a binary alloy is sketched, and the notation to be used derived. Using the operator methods of the augmented space, the self-consistent approximation is derived for the average Green's function, and for evaluating the self-energy, taking into account the scattering by clusters of excitations. The particular cluster approximation desired is derived by treating the scattering by the excitations with S /SUB T/ exactly. Fourier transforms on the disorder-space clustersite labels solve the self-consistent set of equations. Expansion to short range order in the alloy is also discussed. A method to reduce the problem to a computationally tractable form is described
Linear augmented plane wave method for self-consistent calculations
International Nuclear Information System (INIS)
Takeda, T.; Kuebler, J.
1979-01-01
O.K. Andersen has recently introduced a linear augmented plane wave method (LAPW) for the calculation of electronic structure that was shown to be computationally fast. A more general formulation of an LAPW method is presented here. It makes use of a freely disposable number of eigenfunctions of the radial Schroedinger equation. These eigenfunctions can be selected in a self-consistent way. The present formulation also results in a computationally fast method. It is shown that Andersen's LAPW is obtained in a special limit from the present formulation. Self-consistent test calculations for copper show the present method to be remarkably accurate. As an application, scalar-relativistic self-consistent calculations are presented for the band structure of FCC lanthanum. (author)
An approach to a self-consistent nuclear energy system
International Nuclear Information System (INIS)
Fujii-e, Yoichi; Arie, Kazuo; Endo, Hiroshi
1992-01-01
A nuclear energy system should provide a stable supply of energy without endangering the environment or humans. If there is fear about exhausting world energy resources, accumulating radionuclides, and nuclear reactor safety, tension is created in human society. Nuclear energy systems of the future should be able to eliminate fear from people's minds. In other words, the whole system, including the nuclear fuel cycle, should be self-consistent. This is the ultimate goal of nuclear energy. If it can be realized, public acceptance of nuclear energy will increase significantly. In a self-consistent nuclear energy system, misunderstandings between experts on nuclear energy and the public should be minimized. The way to achieve this goal is to explain using simple logic. This paper proposes specific targets for self-consistent nuclear energy systems and shows that the fast breeder reactor (FBR) lies on the route to attaining the final goal
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.
SOCIAL COMPARISON, SELF-CONSISTENCY AND THE PRESENTATION OF SELF.
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…
Self-consistent description of the isospin mixing
International Nuclear Information System (INIS)
Gabrakov, S.I.; Pyatov, N.I.; Baznat, M.I.; Salamov, D.I.
1978-03-01
The properties of collective 0 + states built of unlike particle-hole excitations in spherical nuclei have been investigated in a self-consistent microscopic approach. These states arise when the broken isospin symmetry of the nuclear shell model Hamiltonian is restored. The numerical calculations were performed with Woods-Saxon wave functions
International Nuclear Information System (INIS)
Sugimoto, Satoru; Ikeda, Kiyomi; Toki, Hiroshi
2004-01-01
We propose a new mean-field-type framework which can treat the strong correlation induced by the tensor force. To treat the tensor correlation we break the charge and parity symmetries of a single-particle state and restore these symmetries of the total system by the projection method. We perform the charge and parity projections before variation and obtain a Hartree-Fock-like equation, which is solved self-consistently. We apply the Hartree-Fock-like equation to the alpha particle and find that by breaking the parity and charge symmetries, the correlation induced by the tensor force is obtained in the projected mean-field framework. We emphasize that the projection before the variation is important to pick up the tensor correlation in the present framework
The self-consistent calculation of the edge states in bilayer quantum Hall bar
International Nuclear Information System (INIS)
Kavruk, A E; Orzturk, T; Orzturk, A; Atav, U; Yuksel, H
2011-01-01
In this study, we present the spatial distributions of the edge channels for each layer in bilayer quantum Hall bar geometry for a wide range of applied magnetic fields. For this purpose, we employ a self-consistent Thomas-Fermi-Poisson approach to obtain the electron density distributions and related screened potential distributions. In order to have a more realistic description of the system we solve three dimensional Poisson equation numerically in each iteration step to obtain self consistency in the Thomas-Fermi-Poisson approach instead of employing a 'frozen gate' approximation.
Renormalization in self-consistent approximation schemes at finite temperature I: theory
International Nuclear Information System (INIS)
Hees, H. van; Knoll, J.
2001-07-01
Within finite temperature field theory, we show that truncated non-perturbative self-consistent Dyson resummation schemes can be renormalized with local counter-terms defined at the vacuum level. The requirements are that the underlying theory is renormalizable and that the self-consistent scheme follows Baym's Φ-derivable concept. The scheme generates both, the renormalized self-consistent equations of motion and the closed equations for the infinite set of counter terms. At the same time the corresponding 2PI-generating functional and the thermodynamic potential can be renormalized, in consistency with the equations of motion. This guarantees the standard Φ-derivable properties like thermodynamic consistency and exact conservation laws also for the renormalized approximation scheme to hold. The proof uses the techniques of BPHZ-renormalization to cope with the explicit and the hidden overlapping vacuum divergences. (orig.)
Kutepov, A L
2015-08-12
Self-consistent solutions of Hedin's equations (HE) for the two-site Hubbard model (HM) have been studied. They have been found for three-point vertices of increasing complexity (Γ = 1 (GW approximation), Γ1 from the first-order perturbation theory, and the exact vertex Γ(E)). Comparison is made between the cases when an additional quasiparticle (QP) approximation for Green's functions is applied during the self-consistent iterative solving of HE and when QP approximation is not applied. The results obtained with the exact vertex are directly related to the present open question-which approximation is more advantageous for future implementations, GW + DMFT or QPGW + DMFT. It is shown that in a regime of strong correlations only the originally proposed GW + DMFT scheme is able to provide reliable results. Vertex corrections based on perturbation theory (PT) systematically improve the GW results when full self-consistency is applied. The application of QP self-consistency combined with PT vertex corrections shows similar problems to the case when the exact vertex is applied combined with QP sc. An analysis of Ward Identity violation is performed for all studied in this work's approximations and its relation to the general accuracy of the schemes used is provided.
Physical Fock space of tensionless strings
Antoniadis, Ignatios; Antoniadis, Ignatios; Savvidy, George
2004-01-01
We study the physical Fock space of the tensionless string theory with perimeter action which has pure massless spectrum. The states are classified by the Wigner's little group for massless particles. The ground state contains infinite many massless fields of fixed helicity, the excitation levels realize CSR representations. We demonstrate that the first and the second excitation levels are physical null states.
Self-consistent studies of magnetic thin film Ni (001)
International Nuclear Information System (INIS)
Wang, C.S.; Freeman, A.J.
1979-01-01
Advances in experimental methods for studying surface phenomena have provided the stimulus to develop theoretical methods capable of interpreting this wealth of new information. Of particular interest have been the relative roles of bulk and surface contributions since in several important cases agreement between experiment and bulk self-consistent (SC) calculations within the local spin density functional formalism (LSDF) is lacking. We discuss our recent extension of the (LSDF) approach to the study of thin films (slabs) and the role of surface effects on magnetic properties. Results are described for Ni (001) films using our new SC numerical basis set LCAO method. Self-consistency within the superposition of overlapping spherical atomic charge density model is obtained iteratively with the atomic configuration as the adjustable parameter. Results are presented for the electronic charge densities and local density of states. The origin and role of (magnetic) surface states is discussed by comparison with results of earlier bulk calculations
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...... 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......, and our qualitative estimates seem consistent with recent experimental studies. The intrinsic bistability of resonant tunnelling diodes is analyzed within several different approximation schemes....
Self-consistent T-matrix theory of superconductivity
Czech Academy of Sciences Publication Activity Database
Šopík, B.; Lipavský, Pavel; Männel, M.; Morawetz, K.; Matlock, P.
2011-01-01
Roč. 84, č. 9 (2011), 094529/1-094529/13 ISSN 1098-0121 R&D Projects: GA ČR GAP204/10/0212; GA ČR(CZ) GAP204/11/0015 Institutional research plan: CEZ:AV0Z10100521 Keywords : superconductivity * T-matrix * superconducting gap * restricted self-consistency Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 3.691, year: 2011
Self-consistent adjoint analysis for topology optimization of electromagnetic waves
Deng, Yongbo; Korvink, Jan G.
2018-05-01
In topology optimization of electromagnetic waves, the Gâteaux differentiability of the conjugate operator to the complex field variable results in the complexity of the adjoint sensitivity, which evolves the original real-valued design variable to be complex during the iterative solution procedure. Therefore, the self-inconsistency of the adjoint sensitivity is presented. To enforce the self-consistency, the real part operator has been used to extract the real part of the sensitivity to keep the real-value property of the design variable. However, this enforced self-consistency can cause the problem that the derived structural topology has unreasonable dependence on the phase of the incident wave. To solve this problem, this article focuses on the self-consistent adjoint analysis of the topology optimization problems for electromagnetic waves. This self-consistent adjoint analysis is implemented by splitting the complex variables of the wave equations into the corresponding real parts and imaginary parts, sequentially substituting the split complex variables into the wave equations with deriving the coupled equations equivalent to the original wave equations, where the infinite free space is truncated by the perfectly matched layers. Then, the topology optimization problems of electromagnetic waves are transformed into the forms defined on real functional spaces instead of complex functional spaces; the adjoint analysis of the topology optimization problems is implemented on real functional spaces with removing the variational of the conjugate operator; the self-consistent adjoint sensitivity is derived, and the phase-dependence problem is avoided for the derived structural topology. Several numerical examples are implemented to demonstrate the robustness of the derived self-consistent adjoint analysis.
Self-consistent ECCD calculations with bootstrap current
International Nuclear Information System (INIS)
Decker, J.; Bers, A.; Ram, A. K; Peysson, Y.
2003-01-01
To achieve high performance, steady-state operation in tokamaks, it is increasingly important to find the appropriate means for modifying and sustaining the pressure and magnetic shear profiles in the plasma. In such advanced scenarios, especially in the vicinity of internal transport barrier, RF induced currents have to be calculated self-consistently with the bootstrap current, thus taking into account possible synergistic effects resulting from the momentum space distortion of the electron distribution function f e . Since RF waves can cause the distribution of electrons to become non-Maxwellian, the associated changes in parallel diffusion of momentum between trapped and passing particles can be expected to modify the bootstrap current fraction; conversely, the bootstrap current distribution function can enhance the current driven by RF waves. For this purpose, a new, fast and fully implicit solver has been recently developed to carry out computations including new and detailed evaluations of the interactions between bootstrap current (BC) and Electron Cyclotron current drive (ECCD). Moreover, Ohkawa current drive (OKCD) appears to be an efficient method for driving current when the fraction of trapped particles is large. OKCD in the presence of BC is also investigated. Here, results are illustrated around projected tokamak parameters in high performance scenarios of AlcatorC-MOD. It is shown that by increasing n // , the EC wave penetration into the bulk of the electron distribution is greater, and since the resonance extends up to high p // values, this situation is the usual ECCD based on the Fisch-Boozer mechanism concerning passing particles. However, because of the close vicinity of the trapped boundary at r/a=0.7, this process is counterbalanced by the Ohkawa effect, possibly leading to a negative net current. Therefore, by injecting the EC wave in the opposite toroidal direction (n // RF by OKCD may be 70% larger than that of ECCD, with a choice of EC
The self-consistent dynamic pole tide in global oceans
Dickman, S. R.
1985-01-01
The dynamic pole tide is characterized in a self-consistent manner by means of introducing a single nondifferential matrix equation compatible with the Liouville equation, modelling the ocean as global and of uniform depth. The deviations of the theory from the realistic ocean, associated with the nonglobality of the latter, are also given consideration, with an inference that in realistic oceans long-period modes of resonances would be increasingly likely to exist. The analysis of the nature of the pole tide and its effects on the Chandler wobble indicate that departures of the pole tide from the equilibrium may indeed be minimal.
Two-particle self-consistent approach to unconventional superconductivity
Energy Technology Data Exchange (ETDEWEB)
Otsuki, Junya [Department of Physics, Tohoku University, Sendai (Japan); Theoretische Physik III, Zentrum fuer Elektronische Korrelationen und Magnetismus, Universitaet Augsburg (Germany)
2013-07-01
A non-perturbative approach to unconventional superconductivity is developed based on the idea of the two-particle self-consistent (TPSC) theory. An exact sum-rule which the momentum-dependent pairing susceptibility satisfies is derived. Effective pairing interactions between quasiparticles are determined so that an approximate susceptibility should fulfill this sum-rule, in which fluctuations belonging to different symmetries mix at finite momentum. The mixing leads to a suppression of the d{sub x{sup 2}-y{sup 2}} pairing close to the half-filling, resulting in a maximum of T{sub c} away from half-filling.
Correlations and self-consistency in pion scattering. II
International Nuclear Information System (INIS)
Johnson, M.B.; Keister, B.D.
1978-01-01
In an attempt to overcome certain difficulties of summing higher order processes in pion multiple scattering theories, a new, systematic expansion for the interaction of a pion in nuclear matter is derived within the context of the Foldy-Walecka theory, incorporating nucleon-nucleon correlations and an idea of self-consistency. The first two orders in the expansion are evaluated as a function of the nonlocality range; the expansion appears to be rapidly converging, in contrast to expansion schemes previously examined. (Auth.)
A self-consistent model of an isothermal tokamak
McNamara, Steven; Lilley, Matthew
2014-10-01
Continued progress in liquid lithium coating technologies have made the development of a beam driven tokamak with minimal edge recycling a feasibly possibility. Such devices are characterised by improved confinement due to their inherent stability and the suppression of thermal conduction. Particle and energy confinement become intrinsically linked and the plasma thermal energy content is governed by the injected beam. A self-consistent model of a purely beam fuelled isothermal tokamak is presented, including calculations of the density profile, bulk species temperature ratios and the fusion output. Stability considerations constrain the operating parameters and regions of stable operation are identified and their suitability to potential reactor applications discussed.
Self-consistent calculation of 208Pb spectrum
International Nuclear Information System (INIS)
Pal'chik, V.V.; Pyatov, N.I.; Fayans, S.A.
1981-01-01
The self-consistent model with exact accounting for one-particle continuum is applied to calculate all discrete particle-hole natural parity states with 2 208 Pb nucleus (up to the neutron emission threshold, 7.4 MeV). Contributions to the energy-weighted sum rules S(EL) of the first collective levels and total contributions of all discrete levels are evaluated. Most strongly the collectivization is manifested for octupole states. With multipolarity growth L contributions of discrete levels are sharply reduced. The results are compared with other models and the experimental data obtained in (e, e'), (p, p') reactions and other data [ru
Poisson solvers for self-consistent multi-particle simulations
International Nuclear Information System (INIS)
Qiang, J; Paret, S
2014-01-01
Self-consistent multi-particle simulation plays an important role in studying beam-beam effects and space charge effects in high-intensity beams. The Poisson equation has to be solved at each time-step based on the particle density distribution in the multi-particle simulation. In this paper, we review a number of numerical methods that can be used to solve the Poisson equation efficiently. The computational complexity of those numerical methods will be O(N log(N)) or O(N) instead of O(N2), where N is the total number of grid points used to solve the Poisson equation
Wavelets in self-consistent electronic structure calculations
International Nuclear Information System (INIS)
Wei, S.; Chou, M.Y.
1996-01-01
We report the first implementation of orthonormal wavelet bases in self-consistent electronic structure calculations within the local-density approximation. These local bases of different scales efficiently describe localized orbitals of interest. As an example, we studied two molecules, H 2 and O 2 , using pseudopotentials and supercells. Considerably fewer bases are needed compared with conventional plane-wave approaches, yet calculated binding properties are similar. Our implementation employs fast wavelet and Fourier transforms, avoiding evaluating any three-dimensional integral numerically. copyright 1996 The American Physical Society
Self-consistent electronic-structure calculations for interface geometries
International Nuclear Information System (INIS)
Sowa, E.C.; Gonis, A.; MacLaren, J.M.; Zhang, X.G.
1992-01-01
This paper describes a technique for computing self-consistent electronic structures and total energies of planar defects, such as interfaces, which are embedded in an otherwise perfect crystal. As in the Layer Korringa-Kohn-Rostoker approach, the solid is treated as a set of coupled layers of atoms, using Bloch's theorem to take advantage of the two-dimensional periodicity of the individual layers. The layers are coupled using the techniques of the Real-Space Multiple-Scattering Theory, avoiding artificial slab or supercell boundary conditions. A total-energy calculation on a Cu crystal, which has been split apart at a (111) plane, is used to illustrate the method
A self-consistent theory of the magnetic polaron
International Nuclear Information System (INIS)
Marvakov, D.I.; Kuzemsky, A.L.; Vlahov, J.P.
1984-10-01
A finite temperature self-consistent theory of magnetic polaron in the s-f model of ferromagnetic semiconductors is developed. The calculations are based on the novel approach of the thermodynamic two-time Green function methods. This approach consists in the introduction of the ''irreducible'' Green functions (IGF) and derivation of the exact Dyson equation and exact self-energy operator. It is shown that IGF method gives a unified and natural approach for a calculation of the magnetic polaron states by taking explicitly into account the damping effects and finite lifetime. (author)
Tunneling in a self-consistent dynamic image potential
International Nuclear Information System (INIS)
Rudberg, B.G.R.; Jonson, M.
1991-01-01
We have calculated the self-consistent effective potential for an electron tunneling through a square barrier while interacting with surface plasmons. This potential reduces to the classical image potential in the static limit. In the opposite limit, when the ''velocity'' of the tunneling electron is large, it reduces to the unperturbed square-barrier potential. For a wide variety of parameters the dynamic effects on the transmission coefficient T=|t 2 | can, for instance, be related to the Buettiker-Landauer traversal time for tunneling, given by τ BL =ℎ|d lnt/dV|
International Nuclear Information System (INIS)
Cafiero, Mauricio; Gonzalez, Carlos
2005-01-01
We show that potentials for exchange-correlation functionals within the Kohn-Sham density-functional-theory framework may be written as potentials for simpler functionals multiplied by a factor close to unity, and in a self-consistent field calculation, these effective potentials find the correct self-consistent solutions. This simple theory is demonstrated with self-consistent exchange-only calculations of the atomization energies of some small molecules using the Perdew-Kurth-Zupan-Blaha (PKZB) meta-generalized-gradient-approximation (meta-GGA) exchange functional. The atomization energies obtained with our method agree with or surpass previous meta-GGA calculations performed in a non-self-consistent manner. The results of this work suggest the utility of this simple theory to approximate exchange-correlation potentials corresponding to energy functionals too complicated to generate closed forms for their potentials. We hope that this method will encourage the development of complex functionals which have correct boundary conditions and are free of self-interaction errors without the worry that the functionals are too complex to differentiate to obtain potentials
Isoscalar and isovector giant resonances in a self-consistent phonon coupling approach
Energy Technology Data Exchange (ETDEWEB)
Lyutorovich, N.; Tselyaev, V. [Physical Faculty, St. Petersburg State University, RU-198504 St. Petersburg (Russian Federation); Speth, J., E-mail: J.Speth@fz-juelich.de [Institut für Kernphysik, Forschungszentrum Jülich, D-52425 Jülich (Germany); Krewald, S.; Grümmer, F. [Institut für Kernphysik, Forschungszentrum Jülich, D-52425 Jülich (Germany); Reinhard, P.-G. [Institut für Theoretische Physik II, Universität Erlangen-Nürnberg, D-91058 Erlangen (Germany)
2015-10-07
We present fully self-consistent calculations of isoscalar giant monopole and quadrupole as well as isovector giant dipole resonances in heavy and light nuclei. The description is based on Skyrme energy-density functionals determining the static Hartree–Fock ground state and the excitation spectra within random-phase approximation (RPA) and RPA extended by including the quasiparticle-phonon coupling at the level of the time-blocking approximation (TBA). All matrix elements were derived consistently from the given energy-density functional and calculated without any approximation. As a new feature in these calculations, the single-particle continuum was included thus avoiding the artificial discretization usually implied in RPA and TBA. The step to include phonon coupling in TBA leads to small, but systematic, down shifts of the centroid energies of the giant resonances. These shifts are similar in size for all Skyrme parametrizations investigated here. After all, we demonstrate that one can find Skyrme parametrizations which deliver a good simultaneous reproduction of all three giant resonances within TBA.
Isoscalar and isovector giant resonances in a self-consistent phonon coupling approach
Directory of Open Access Journals (Sweden)
N. Lyutorovich
2015-10-01
Full Text Available We present fully self-consistent calculations of isoscalar giant monopole and quadrupole as well as isovector giant dipole resonances in heavy and light nuclei. The description is based on Skyrme energy-density functionals determining the static Hartree–Fock ground state and the excitation spectra within random-phase approximation (RPA and RPA extended by including the quasiparticle-phonon coupling at the level of the time-blocking approximation (TBA. All matrix elements were derived consistently from the given energy-density functional and calculated without any approximation. As a new feature in these calculations, the single-particle continuum was included thus avoiding the artificial discretization usually implied in RPA and TBA. The step to include phonon coupling in TBA leads to small, but systematic, down shifts of the centroid energies of the giant resonances. These shifts are similar in size for all Skyrme parametrizations investigated here. After all, we demonstrate that one can find Skyrme parametrizations which deliver a good simultaneous reproduction of all three giant resonances within TBA.
Self-consistent calculation of the coupling constant in the Gross-Pitaevskii equation
International Nuclear Information System (INIS)
Cherny, A.Yu.; Brand, J.
2004-01-01
A method is proposed for a self-consistent evaluation of the coupling constant in the Gross-Pitaevskii equation without involving a pseudopotential replacement. A renormalization of the coupling constant occurs due to medium effects and the trapping potential, e.g., in quasi-1D or quasi-2D systems. It is shown that a simplified version of the Hartree-Fock-Bogoliubov approximation leads to a variational problem for both the condensate and a two-body wave function describing the behavior of a pair of bosons in the Bose-Einstein condensate. The resulting coupled equations are free of unphysical divergences. Particular cases of this scheme that admit analytical estimations are considered and compared to the literature. In addition to the well-known cases of low-dimensional trapping, crossover regimes can be studied. The values of the kinetic, interaction, external, and release energies in low dimensions are also evaluated and contributions due to short-range correlations are found to be substantial
Self-consistent viscous heating of rapidly compressed turbulence
Campos, Alejandro; Morgan, Brandon
2017-11-01
Given turbulence subjected to infinitely rapid deformations, linear terms representing interactions between the mean flow and the turbulence dictate the evolution of the flow, whereas non-linear terms corresponding to turbulence-turbulence interactions are safely ignored. For rapidly deformed flows where the turbulence Reynolds number is not sufficiently large, viscous effects can't be neglected and tend to play a prominent role, as shown in the study of Davidovits & Fisch (2016). For such a case, the rapid increase of viscosity in a plasma-as compared to the weaker scaling of viscosity in a fluid-leads to the sudden viscous dissipation of turbulent kinetic energy. As shown in Davidovits & Fisch, increases in temperature caused by the direct compression of the plasma drive sufficiently large values of viscosity. We report on numerical simulations of turbulence where the increase in temperature is the result of both the direct compression (an inviscid mechanism) and the self-consistent viscous transfer of energy from the turbulent scales towards the thermal energy. A comparison between implicit large-eddy simulations against well-resolved direct numerical simulations is included to asses the effect of the numerical and subgrid-scale dissipation on the self-consistent viscous This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.
Self-consistent modeling of electron cyclotron resonance ion sources
International Nuclear Information System (INIS)
Girard, A.; Hitz, D.; Melin, G.; Serebrennikov, K.; Lecot, C.
2004-01-01
In order to predict the performances of electron cyclotron resonance ion source (ECRIS), it is necessary to perfectly model the different parts of these sources: (i) magnetic configuration; (ii) plasma characteristics; (iii) extraction system. The magnetic configuration is easily calculated via commercial codes; different codes also simulate the ion extraction, either in two dimension, or even in three dimension (to take into account the shape of the plasma at the extraction influenced by the hexapole). However the characteristics of the plasma are not always mastered. This article describes the self-consistent modeling of ECRIS: we have developed a code which takes into account the most important construction parameters: the size of the plasma (length, diameter), the mirror ratio and axial magnetic profile, whether a biased probe is installed or not. These input parameters are used to feed a self-consistent code, which calculates the characteristics of the plasma: electron density and energy, charge state distribution, plasma potential. The code is briefly described, and some of its most interesting results are presented. Comparisons are made between the calculations and the results obtained experimentally
Self-consistent modeling of electron cyclotron resonance ion sources
Girard, A.; Hitz, D.; Melin, G.; Serebrennikov, K.; Lécot, C.
2004-05-01
In order to predict the performances of electron cyclotron resonance ion source (ECRIS), it is necessary to perfectly model the different parts of these sources: (i) magnetic configuration; (ii) plasma characteristics; (iii) extraction system. The magnetic configuration is easily calculated via commercial codes; different codes also simulate the ion extraction, either in two dimension, or even in three dimension (to take into account the shape of the plasma at the extraction influenced by the hexapole). However the characteristics of the plasma are not always mastered. This article describes the self-consistent modeling of ECRIS: we have developed a code which takes into account the most important construction parameters: the size of the plasma (length, diameter), the mirror ratio and axial magnetic profile, whether a biased probe is installed or not. These input parameters are used to feed a self-consistent code, which calculates the characteristics of the plasma: electron density and energy, charge state distribution, plasma potential. The code is briefly described, and some of its most interesting results are presented. Comparisons are made between the calculations and the results obtained experimentally.
Self-consistent chaos in the beam-plasma instability
International Nuclear Information System (INIS)
Tennyson, J.L.; Meiss, J.D.
1993-01-01
The effect of self-consistency on Hamiltonian systems with a large number of degrees-of-freedom is investigated for the beam-plasma instability using the single-wave model of O'Neil, Winfrey, and Malmberg.The single-wave model is reviewed and then rederived within the Hamiltonian context, which leads naturally to canonical action- angle variables. Simulations are performed with a large (10 4 ) number of beam particles interacting with the single wave. It is observed that the system relaxes into a time asymptotic periodic state where only a few collective degrees are active; namely, a clump of trapped particles oscillating in a modulated wave, within a uniform chaotic sea with oscillating phase space boundaries. Thus self-consistency is seen to effectively reduce the number of degrees- of-freedom. A simple low degree-of-freedom model is derived that treats the clump as a single macroparticle, interacting with the wave and chaotic sea. The uniform chaotic sea is modeled by a fluid waterbag, where the waterbag boundaries correspond approximately to invariant tori. This low degree-of-freedom model is seen to compare well with the simulation
Efficient self-consistency for magnetic tight binding
Soin, Preetma; Horsfield, A. P.; Nguyen-Manh, D.
2011-06-01
Tight binding can be extended to magnetic systems by including an exchange interaction on an atomic site that favours net spin polarisation. We have used a published model, extended to include long-ranged Coulomb interactions, to study defects in iron. We have found that achieving self-consistency using conventional techniques was either unstable or very slow. By formulating the problem of achieving charge and spin self-consistency as a search for stationary points of a Harris-Foulkes functional, extended to include spin, we have derived a much more efficient scheme based on a Newton-Raphson procedure. We demonstrate the capabilities of our method by looking at vacancies and self-interstitials in iron. Self-consistency can indeed be achieved in a more efficient and stable manner, but care needs to be taken to manage this. The algorithm is implemented in the code PLATO. Program summaryProgram title:PLATO Catalogue identifier: AEFC_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEFC_v2_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 228 747 No. of bytes in distributed program, including test data, etc.: 1 880 369 Distribution format: tar.gz Programming language: C and PERL Computer: Apple Macintosh, PC, Unix machines Operating system: Unix, Linux, Mac OS X, Windows XP Has the code been vectorised or parallelised?: Yes. Up to 256 processors tested RAM: Up to 2 Gbytes per processor Classification: 7.3 External routines: LAPACK, BLAS and optionally ScaLAPACK, BLACS, PBLAS, FFTW Catalogue identifier of previous version: AEFC_v1_0 Journal reference of previous version: Comput. Phys. Comm. 180 (2009) 2616 Does the new version supersede the previous version?: Yes Nature of problem: Achieving charge and spin self-consistency in magnetic tight binding can be very
International Nuclear Information System (INIS)
Kita, Takafumi
2009-01-01
Quantum-field-theoretic descriptions of interacting condensed bosons have suffered from the lack of self-consistent approximation schemes satisfying Goldstone's theorem and dynamical conservation laws simultaneously. We present a procedure to construct such approximations systematically by using either an exact relation for the interaction energy or the Hugenholtz-Pines relation to express the thermodynamic potential in a Luttinger-Ward form. Inspection of the self-consistent perturbation expansion up to the third order with respect to the interaction shows that the two relations yield a unique identical result at each order, reproducing the conserving-gapless mean-field theory [T. Kita, J. Phys. Soc. Jpn. 74, 1891 (2005)] as the lowest-order approximation. The uniqueness implies that the series becomes exact when infinite terms are retained. We also derive useful expressions for the entropy and superfluid density in terms of Green's function and a set of real-time dynamical equations to describe thermalization of the condensate.
Self-consistent Analysis of Three-dimensional Uniformly Charged Ellipsoid with Zero Emittance
International Nuclear Information System (INIS)
Batygin, Yuri K.
2001-01-01
A self-consistent treatment of a three-dimensional ellipsoid with negligible emittance in time-dependent external field is performed. Envelope equations describing the evolution of an ellipsoid boundary are discussed. For a complete model it is required that the initial particle momenta be a linear function of the coordinates. Numerical example and verification of the problem by a 3-dimensional particle-in-cell simulations are given
Self consistent MHD modeling of the solar wind from coronal holes with distinct geometries
Stewart, G. A.; Bravo, S.
1995-01-01
Utilizing an iterative scheme, a self-consistent axisymmetric MHD model for the solar wind has been developed. We use this model to evaluate the properties of the solar wind issuing from the open polar coronal hole regions of the Sun, during solar minimum. We explore the variation of solar wind parameters across the extent of the hole and we investigate how these variations are affected by the geometry of the hole and the strength of the field at the coronal base.
A self-consistent spin-diffusion model for micromagnetics
Abert, Claas; Ruggeri, Michele; Bruckner, Florian; Vogler, Christoph; Manchon, Aurelien; Praetorius, Dirk; Suess, Dieter
2016-01-01
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.
Self-consistent determination of quasiparticle properties in nuclear matter
International Nuclear Information System (INIS)
Oset, E.; Palanques-Mestre, A.
1981-01-01
The self-energy of nuclear matter is calculated by directing the attention to the energy and momentum dependent pieces which determine the quasiparticle properties. A microscopic approach is followed which starts from the boson exchange picture for the NN interaction, then the π-and p-mesons are shown to play a major role in the nucleon renormalization. The calculation is done self-consistently and the effective mass and pole strength determined as a function of the nuclear density and momentum. Particular emphasis is put on the non-static character of the interaction and its consequences. Finally a comparison is made with other calculations and with experimental results. The consequences of the nucleon renormalization in pion condensation are also examined with the result that the critical density is pushed up appreciably. (orig.)
Self-consistent expansion for the molecular beam epitaxy equation.
Katzav, Eytan
2002-03-01
Motivated by a controversy over the correct results derived from the dynamic renormalization group (DRG) analysis of the nonlinear molecular beam epitaxy (MBE) equation, a self-consistent expansion for the nonlinear MBE theory is considered. The scaling exponents are obtained for spatially correlated noise of the general form D(r-r('),t-t('))=2D(0)[r-->-r(')](2rho-d)delta(t-t(')). I find a lower critical dimension d(c)(rho)=4+2rho, above which the linear MBE solution appears. Below the lower critical dimension a rho-dependent strong-coupling solution is found. These results help to resolve the controversy over the correct exponents that describe nonlinear MBE, using a reliable method that proved itself in the past by giving reasonable results for the strong-coupling regime of the Kardar-Parisi-Zhang system (for d>1), where DRG failed to do so.
Self-consistent, relativistic, ferromagnetic band structure of gadolinium
International Nuclear Information System (INIS)
Harmon, B.N.; Schirber, J.; Koelling, D.D.
1977-01-01
An initial self-consistent calculation of the ground state magnetic band structure of gadolinium is described. A linearized APW method was used which included all single particle relativistic effects except spin-orbit coupling. The spin polarized potential was obtained in the muffin-tin form using the local spin density approximation for exchange and correlation. The most striking and unorthodox aspect of the results is the position of the 4f spin-down ''bands'' which are required to float just on top of the Fermi level in order to obtain convergence. If the 4f states (l = 3 resonance) are removed from the occupied region of the conduction bands the magnetic moment is approximately .75 μ/sub B//atom; however, as the 4f spin-down states are allowed to find their own position they hybridize with the conduction bands at the Fermi level and the moment becomes smaller. Means of improving the calculation are discussed
Self-consistent simulation of the CSR effect
International Nuclear Information System (INIS)
Li, R.; Bohn, C.L.; Bisogano, J.J.
1998-01-01
When a microbunch with high charge traverses a curved trajectory, the curvature-induced bunch self-interaction, by way of coherent synchrotron radiation (CSR) and space-charge forces, may cause serious emittance degradation. In this paper, the authors present a self-consistent simulation for the study of the impact of CSR on beam optics. The dynamics of the bunch under the influence of the CSR forces is simulated using macroparticles, where the CSR force in turn depends on the history of bunch dynamics in accordance with causality. The simulation is benchmarked with analytical results obtained for a rigid-line bunch. Here they present the algorithm used in the simulation, along with the simulation results obtained for bending systems in the Jefferson Lab (JLab) free-electron-laser (FEL) lattice
A self-consistent spin-diffusion model for micromagnetics
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.
A self-consistent nuclear energy supply system
International Nuclear Information System (INIS)
Fujii-e, Y.; Morita, T.; Kawakami, H.; Arie, K.; Suzuki, M.; Iida, M.; Yamazaki, H.
1992-01-01
A self-consistent nuclear energy supply system (SCNESS) is investigated for a Fast Reactor. SCNESS is proposed as a future stable energy supplier with no harmful influence on humans or environment for the ultimate goal of nuclear energy development. SCNESS should be inherently safe, be able to breed fissionable material, and transmute long-lived radioactive nuclides (i.e., minor actinides and long-lived fission products). The relationship between these characteristics and the spatial assignment of excess neutrons (v-1) for each characteristic are analyzed. The analysis shows that excess neutrons play an intrinsic role in realizing SCNESS. The reactor concept of SCNESS is investigated by considering utilization of excess neutrons. Results show that a small-size axially double-layered annular core with metal fuel is a choice candidate for SCNESS. SCNESS is concluded feasible. (author). 4 refs., 9 figs
International Nuclear Information System (INIS)
Cabo Monte Oca, A. de.
1994-07-01
Analytic expressions for order parameters are given for the previously introduced general class of Hartree Fock states at arbitrary filling factors ν=p/q for odd q values. The order parameters are expressed as sums of magnetic translations eigenvalues over the filled single electron states. Simple summation formulae for the band spectra in terms of the same eigenvalues are also presented. The energy per particle at ν=1/3 is calculated for various states differing in the way of filling of the 1/3 of the orbitals. The calculated energies are not competing with the usual CDW results. However the high degree of electron overlapping allows for the next corrections to modify this situation. The discussion suggests these Hartree-Fock Slater determinants as interesting alternatives for the Tao-Thouless parent states which may correct their anomalous symmetry and correlation functions properties. (author). 28 refs
Modeling self-consistent multi-class dynamic traffic flow
Cho, Hsun-Jung; Lo, Shih-Ching
2002-09-01
In this study, we present a systematic self-consistent multiclass multilane traffic model derived from the vehicular Boltzmann equation and the traffic dispersion model. The multilane domain is considered as a two-dimensional space and the interaction among vehicles in the domain is described by a dispersion model. The reason we consider a multilane domain as a two-dimensional space is that the driving behavior of road users may not be restricted by lanes, especially motorcyclists. The dispersion model, which is a nonlinear Poisson equation, is derived from the car-following theory and the equilibrium assumption. Under the concept that all kinds of users share the finite section, the density is distributed on a road by the dispersion model. In addition, the dynamic evolution of the traffic flow is determined by the systematic gas-kinetic model derived from the Boltzmann equation. Multiplying Boltzmann equation by the zeroth, first- and second-order moment functions, integrating both side of the equation and using chain rules, we can derive continuity, motion and variance equation, respectively. However, the second-order moment function, which is the square of the individual velocity, is employed by previous researches does not have physical meaning in traffic flow. Although the second-order expansion results in the velocity variance equation, additional terms may be generated. The velocity variance equation we propose is derived from multiplying Boltzmann equation by the individual velocity variance. It modifies the previous model and presents a new gas-kinetic traffic flow model. By coupling the gas-kinetic model and the dispersion model, a self-consistent system is presented.
Liang, Y Y; Chen, H; Mizuseki, H; Kawazoe, Y
2011-04-14
We use density functional theory based nonequilibrium Green's function to self-consistently study the current through the 1,4-benzenedithiol (BDT). The elastic and inelastic tunneling properties through this Au-BDT-Au molecular junction are simulated, respectively. For the elastic tunneling case, it is found that the current through the tilted molecule can be modulated effectively by the external gate field, which is perpendicular to the phenyl ring. The gate voltage amplification comes from the modulation of the interaction between the electrodes and the molecules in the junctions. For the inelastic case, the electron tunneling scattered by the molecular vibrational modes is considered within the self-consistent Born approximation scheme, and the inelastic electron tunneling spectrum is calculated.
Calculation of the self-consistent current distribution and coupling of an RF antenna array
International Nuclear Information System (INIS)
Ballico, M.; Puri, S.
1993-10-01
A self-consistent calculation of the antenna current distribution and fields in an axisymmetric cylindrical geometry for the ICRH antenna-plasma coupling problem is presented. Several features distinguish this calculation from other codes presently available. 1. Variational form: The formulation of the self consistent antenna current problem in a variational form allows good convergence and stability of the algorithm. 2. Multiple straps: Allows modelling of (a) the current distribution across the width of the strap (by dividing it up into sub straps) (b) side limiters and septum (c) antenna cross-coupling. 3. Analytic calculation of the antenna field and calculation of the antenna self-consistent current distribution, (given the surface impedance matrix) gives rapid calculation. 4. Framed for parallel computation on several different parallel architectures (as well as serial) gives a large speed improvement to the user. Results are presented for both Alfven wave heating and current drive antenna arrays, showing the optimal coupling to be achieved for toroidal mode numbers 8< n<10 for typical ASDEX upgrade plasmas. Simulations of the ASDEX upgrade antenna show the importance of the current distribution across the antenna and of image currents flowing in the side limiters, and an analysis of a proposed asymmetric ITER antenna is presented. (orig.)
Simulations of Tokamak Edge Turbulence Including Self-Consistent Zonal Flows
Cohen, Bruce; Umansky, Maxim
2013-10-01
Progress on simulations of electromagnetic drift-resistive ballooning turbulence in the tokamak edge is summarized in this mini-conference talk. A more detailed report on this work is presented in a poster at this conference. This work extends our previous work to include self-consistent zonal flows and their effects. The previous work addressed the simulation of L-mode tokamak edge turbulence using the turbulence code BOUT. The calculations used realistic single-null geometry and plasma parameters of the DIII-D tokamak and produced fluctuation amplitudes, fluctuation spectra, and particle and thermal fluxes that compare favorably to experimental data. In the effect of sheared ExB poloidal rotation is included with an imposed static radial electric field fitted to experimental data. In the new work here we include the radial electric field self-consistently driven by the microturbulence, which contributes to the sheared ExB poloidal rotation (zonal flow generation). We present simulations with/without zonal flows for both cylindrical geometry, as in the UCLA Large Plasma Device, and for the DIII-D tokamak L-mode cases in to quantify the influence of self-consistent zonal flows on the microturbulence and the concomitant transport. This work was performed under the auspices of the US Department of Energy under contract DE-AC52-07NA27344 at the Lawrence Livermore National Laboratory.
Simulations of Turbulence in Tokamak Edge and Effects of Self-Consistent Zonal Flows
Cohen, Bruce; Umansky, Maxim
2013-10-01
Progress is reported on simulations of electromagnetic drift-resistive ballooning turbulence in the tokamak edge. This extends previous work to include self-consistent zonal flows and their effects. The previous work addressed simulation of L-mode tokamak edge turbulence using the turbulence code BOUT that solves Braginskii-based plasma fluid equations in tokamak edge domain. The calculations use realistic single-null geometry and plasma parameters of the DIII-D tokamak and produce fluctuation amplitudes, fluctuation spectra, and particle and thermal fluxes that compare favorably to experimental data. In the effect of sheared ExB poloidal rotation is included with an imposed static radial electric field fitted to experimental data. In the new work here we include the radial electric field self-consistently driven by the microturbulence, which contributes to the sheared ExB poloidal rotation (zonal flow generation). We present simulations with/without zonal flows for both cylindrical geometry, as in the UCLA Large Plasma Device, and for the DIII-D tokamak L-mode cases in to quantify the influence of self-consistent zonal flows on the microturbulence and the concomitant transport. This work was performed under the auspices of the U.S. Department of Energy under contract DE-AC52-07NA27344 at the Lawrence Livermore National Laboratory.
Hartree-Fock states in the thermodynamic limit
International Nuclear Information System (INIS)
Aguilera-Navarro, V.C.; Llano, M. de; Peltier, S.; Plastino, A.
1976-01-01
Two infinite families of two-parameter generalized Overhauser orbitals are introduced and shown to explicitly satisfy, for occupied states, the self-consistent Hartree-Fock equations in the thermodynamic limit. For an attractive delta interaction, they give lower Hartree-Fock energy than the usual plane-wave solutions, even for relatively weak coupling and/or low density. The limiting members (possessing an infinite number of harmonics) of both families appear to tend to a 'classical static lattice' state. The related density profiles and energy expressions are calculated as functions of the two new parameters. A direct-variation with respect to these parameters was done numerically and results are presented graphically. (Author) [pt
Self-consistent approach for neutral community models with speciation
Haegeman, Bart; Etienne, Rampal S.
2010-03-01
Hubbell’s neutral model provides a rich theoretical framework to study ecological communities. By incorporating both ecological and evolutionary time scales, it allows us to investigate how communities are shaped by speciation processes. The speciation model in the basic neutral model is particularly simple, describing speciation as a point-mutation event in a birth of a single individual. The stationary species abundance distribution of the basic model, which can be solved exactly, fits empirical data of distributions of species’ abundances surprisingly well. More realistic speciation models have been proposed such as the random-fission model in which new species appear by splitting up existing species. However, no analytical solution is available for these models, impeding quantitative comparison with data. Here, we present a self-consistent approximation method for neutral community models with various speciation modes, including random fission. We derive explicit formulas for the stationary species abundance distribution, which agree very well with simulations. We expect that our approximation method will be useful to study other speciation processes in neutral community models as well.
A self-consistent upward leader propagation model
International Nuclear Information System (INIS)
Becerra, Marley; Cooray, Vernon
2006-01-01
The knowledge of the initiation and propagation of an upward moving connecting leader in the presence of a downward moving lightning stepped leader is a must in the determination of the lateral attraction distance of a lightning flash by any grounded structure. Even though different models that simulate this phenomenon are available in the literature, they do not take into account the latest developments in the physics of leader discharges. The leader model proposed here simulates the advancement of positive upward leaders by appealing to the presently understood physics of that process. The model properly simulates the upward continuous progression of the positive connecting leaders from its inception to the final connection with the downward stepped leader (final jump). Thus, the main physical properties of upward leaders, namely the charge per unit length, the injected current, the channel gradient and the leader velocity are self-consistently obtained. The obtained results are compared with an altitude triggered lightning experiment and there is good agreement between the model predictions and the measured leader current and the experimentally inferred spatial and temporal location of the final jump. It is also found that the usual assumption of constant charge per unit length, based on laboratory experiments, is not valid for lightning upward connecting leaders
Hartree-Fock-Bogolyubov Calculations
International Nuclear Information System (INIS)
Wolter, H.H.
1970-01-01
The author discusses in which way and to what extent pairing correlations affect the nuclear wave function. He finds that for many nuclei in the pf-shell the Hartree-Fock approximation is not valid. (author)
Semiclassical expansions of the nuclear relativistic Hartree-Fock theory
International Nuclear Information System (INIS)
Weigel, M.K.; Haddad, S.
1991-01-01
Semiclassical expansions for Green functions, self-energy, phase-space density and density are given and discussed. The many-body problem was treated in the relativistic Hartree-Fock approximation with a Lagrangian with a standard OBE potential structure including the possibility of space-dependent couplings. The expansions are obtained by formulating the many-body problem in the mixed position-momentum (Wigner) representation and application of the (h/2π)-Wigner-Kirkwood expansion scheme. The resulting self-consistency problems for the zeroth and second order are formulated in three versions. (author)
Exponential convergence and acceleration of Hartree-Fock calculations
International Nuclear Information System (INIS)
Bonaccorso, A.; Di Toro, M.; Lomnitz-Adler, J.
1979-01-01
It is shown that one can expect an exponential behaviour for the convergence of the Hartree-Fock solution during the HF iteration procedure. This property is used to extrapolate some collective degrees of freedom, in this case the shape, in order to speed up the self-consistent calculation. For axially deformed nuclei the method is applied to the quadrupole moment which corresponds to a simple scaling transformation on the single particle wave functions. Results are shown for the deformed nuclei 20 Ne and 28 Si with a Skyrme interaction. (Auth.)
Quasiparticle self-consistent GW method for the spectral properties of complex materials.
Bruneval, Fabien; Gatti, Matteo
2014-01-01
The GW approximation to the formally exact many-body perturbation theory has been applied successfully to materials for several decades. Since the practical calculations are extremely cumbersome, the GW self-energy is most commonly evaluated using a first-order perturbative approach: This is the so-called G 0 W 0 scheme. However, the G 0 W 0 approximation depends heavily on the mean-field theory that is employed as a basis for the perturbation theory. Recently, a procedure to reach a kind of self-consistency within the GW framework has been proposed. The quasiparticle self-consistent GW (QSGW) approximation retains some positive aspects of a self-consistent approach, but circumvents the intricacies of the complete GW theory, which is inconveniently based on a non-Hermitian and dynamical self-energy. This new scheme allows one to surmount most of the flaws of the usual G 0 W 0 at a moderate calculation cost and at a reasonable implementation burden. In particular, the issues of small band gap semiconductors, of large band gap insulators, and of some transition metal oxides are then cured. The QSGW method broadens the range of materials for which the spectral properties can be predicted with confidence.
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.
Self-consistent treatment of spin and magnetization dynamic effect in spin transfer switching
International Nuclear Information System (INIS)
Guo Jie; Tan, Seng Ghee; Jalil, Mansoor Bin Abdul; Koh, Dax Enshan; Han, Guchang; Meng, Hao
2011-01-01
The effect of itinerant spin moment (m) dynamic in spin transfer switching has been ignored in most previous theoretical studies of the magnetization (M) dynamics. Thus in this paper, we proposed a more refined micromagnetic model of spin transfer switching that takes into account in a self-consistent manner of the coupled m and M dynamics. The numerical results obtained from this model further shed insight on the switching profiles of m and M, both of which show particular sensitivity to parameters such as the anisotropy field, the spin torque field, and the initial deviation between m and M.
Photons in Fock space and beyond
Honegger, Reinhard
2015-01-01
The three-volume major reference "Photons in Fock Space and Beyond" undertakes a new mathematical and conceptual foundation of the theory of light emphasizing mesoscopic radiation systems. The quantum optical notions are generalized beyond Fock representations where the richness of an infinite dimensional quantum field system, with its mathematical difficulties and theoretical possibilities, is fully taken into account. It aims at a microscopic formulation of a mesoscopic model class which covers in principle all stages of the generation and propagation of light within a unified and well-defined conceptual frame. The dynamics of the interacting systems is founded — according to original works of the authors — on convergent perturbation series and describes the developments of the quantized microscopic as well as the classical collective degrees of freedom at the same time. The achieved theoretical unification fits especially to laser and microwave applications inheriting objective information over quantu...
Self-consistent random phase approximation - application to systems of strongly correlated fermions
International Nuclear Information System (INIS)
Jemai, M.
2004-07-01
In the present thesis we have applied the self consistent random phase approximation (SCRPA) to the Hubbard model with a small number of sites (a chain of 2, 4, 6,... sites). Earlier SCRPA had produced very good results in other models like the pairing model of Richardson. It was therefore interesting to see what kind of results the method is able to produce in the case of a more complex model like the Hubbard model. To our great satisfaction the case of two sites with two electrons (half-filling) is solved exactly by the SCRPA. This may seem a little trivial but the fact is that other respectable approximations like 'GW' or the approach with the Gutzwiller wave function yield results still far from exact. With this promising starting point, the case of 6 sites at half filling was considered next. For that case, evidently, SCRPA does not any longer give exact results. However, they are still excellent for a wide range of values of the coupling constant U, covering for instance the phase transition region towards a state with non zero magnetisation. We consider this as a good success of the theory. Non the less the case of 4 sites (a plaquette), as indeed all cases with 4n sites at half filling, turned out to have a problem because of degeneracies at the Hartree Fock level. A generalisation of the present method, including in addition to the pairs, quadruples of Fermions operators (called second RPA) is proposed to also include exactly the plaquette case in our approach. This is therefore a very interesting perspective of the present work. (author)
Self-consistent Modeling of Elastic Anisotropy in Shale
Kanitpanyacharoen, W.; Wenk, H.; Matthies, S.; Vasin, R.
2012-12-01
Elastic anisotropy in clay-rich sedimentary rocks has increasingly received attention because of significance for prospecting of petroleum deposits, as well as seals in the context of nuclear waste and CO2 sequestration. The orientation of component minerals and pores/fractures is a critical factor that influences elastic anisotropy. In this study, we investigate lattice and shape preferred orientation (LPO and SPO) of three shales from the North Sea in UK, the Qusaiba Formation in Saudi Arabia, and the Officer Basin in Australia (referred to as N1, Qu3, and L1905, respectively) to calculate elastic properties and compare them with experimental results. Synchrotron hard X-ray diffraction and microtomography experiments were performed to quantify LPO, weight proportions, and three-dimensional SPO of constituent minerals and pores. Our preliminary results show that the degree of LPO and total amount of clays are highest in Qu3 (3.3-6.5 m.r.d and 74vol%), moderately high in N1 (2.4-5.6 m.r.d. and 70vol%), and lowest in L1905 (2.3-2.5 m.r.d. and 42vol%). In addition, porosity in Qu3 is as low as 2% while it is up to 6% in L1605 and 8% in N1, respectively. Based on this information and single crystal elastic properties of mineral components, we apply a self-consistent averaging method to calculate macroscopic elastic properties and corresponding seismic velocities for different shales. The elastic model is then compared with measured acoustic velocities on the same samples. The P-wave velocities measured from Qu3 (4.1-5.3 km/s, 26.3%Ani.) are faster than those obtained from L1905 (3.9-4.7 km/s, 18.6%Ani.) and N1 (3.6-4.3 km/s, 17.7%Ani.). By making adjustments for pore structure (aspect ratio) and single crystal elastic properties of clay minerals, a good agreement between our calculation and the ultrasonic measurement is obtained.
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.
Self-consistent description of dipole states taking into account the one-particle continuum
International Nuclear Information System (INIS)
Gareev, F.A.; Ershov, S.N.; Pyatov, N.I.; Fayans, S.A.; Salamov, D.I.
1981-01-01
A self-consistent translationally invariant model with separable effective interactions is used to describe the dipole excitations of spherical nuclei. The equations for the effective field are solved in the coordinate representation, taking the one-particle continuum into account exactly. This makes it possible to obtain the escape widths of excitations with energy above the nucleon-emission threshold. We calculate the energies, B(E1), strength functions, escape widths, and transition densities of the dipole states for a number of light and heavy nuclei
International Nuclear Information System (INIS)
Pakter, R.; Schneider, R.S.; Rizzato, F.B.
1993-01-01
The cyclotron-resonance laser accelerator (CRLA), where a coherent electromagnetic wave may transfer a large amount of energy to a beam of electrons gravitating in a guide magnetic field is studied. This large amount of transferred energy takes place due to the autoresonance mechanism where, under some ideal conditions, an initial wave-particle synchronism is self-sustained throughout the accelerating period. An improved analysis of the mentioned self-consistent wave-particle interaction, taking into account a possible frequency mismatch between wave and particles. It is also shown how the frequency mismatch can compensate the dispersion effects. (L.C.J.A.)
Self-consistent perturbed equilibrium with neoclassical toroidal torque in tokamaks
International Nuclear Information System (INIS)
Park, Jong-Kyu; Logan, Nikolas C.
2017-01-01
Toroidal torque is one of the most important consequences of non-axisymmetric fields in tokamaks. The well-known neoclassical toroidal viscosity (NTV) is due to the second-order toroidal force from anisotropic pressure tensor in the presence of these asymmetries. This work shows that the first-order toroidal force originating from the same anisotropic pressure tensor, despite having no flux surface average, can significantly modify the local perturbed force balance and thus must be included in perturbed equilibrium self-consistent with NTV. The force operator with an anisotropic pressure tensor is not self-adjoint when the NTV torque is finite and thus is solved directly for each component. This approach yields a modified, non-self-adjoint Euler-Lagrange equation that can be solved using a variety of common drift-kinetic models in generalized tokamak geometry. The resulting energy and torque integral provides a unique way to construct a torque response matrix, which contains all the information of self-consistent NTV torque profiles obtainable by applying non-axisymmetric fields to the plasma. This torque response matrix can then be used to systematically optimize non-axisymmetric field distributions for desired NTV profiles. Published by AIP Publishing.
Self-consistent dynamo-like activity in turbulent plasmas
International Nuclear Information System (INIS)
Bhattacharjee, A.; Hameiri, E.
1986-05-01
The evolution of turbulent plasmas is investigated within the framework of resistive magnetohydrodynamics. The functional form of the mean electric field is derived for fluctuations generated by tearing and resistive interchange modes. It is shown that a bath of such local and global modes in pinches causes toroidal field-reversal with finite pressure gradients in the plasma
A self-consistency check for unitary propagation of Hawking quanta
Baker, Daniel; Kodwani, Darsh; Pen, Ue-Li; Yang, I.-Sheng
2017-11-01
The black hole information paradox presumes that quantum field theory in curved space-time can provide unitary propagation from a near-horizon mode to an asymptotic Hawking quantum. Instead of invoking conjectural quantum-gravity effects to modify such an assumption, we propose a self-consistency check. We establish an analogy to Feynman’s analysis of a double-slit experiment. Feynman showed that unitary propagation of the interfering particles, namely ignoring the entanglement with the double-slit, becomes an arbitrarily reliable assumption when the screen upon which the interference pattern is projected is infinitely far away. We argue for an analogous self-consistency check for quantum field theory in curved space-time. We apply it to the propagation of Hawking quanta and test whether ignoring the entanglement with the geometry also becomes arbitrarily reliable in the limit of a large black hole. We present curious results to suggest a negative answer, and we discuss how this loss of naive unitarity in QFT might be related to a solution of the paradox based on the soft-hair-memory effect.
Self-consistent theory of hadron-nucleus scattering. Application to pion physics
International Nuclear Information System (INIS)
Johnson, M.B.
1981-01-01
The first part of this set of two seminars will consist of a review of several of the important accomplishments made in the last few years in the field of pion-nucleus physics. Next I discuss some questions raised by these accomplishments and show that for some very natural reasons the commonly employed theoretical methods cannot be applied to answer these questions. This situation leads to the idea of self-consistency, which is first explained in a general context. The remainder of the seminars are devoted to illustrating the idea within a simple multiple-scattering model for the case of pion scattering. An evaluation of the effectiveness of the self-consistent requirment to produce a solution to the model is made, and a few of the questions raised by recent accomplishments in the field of pion physics are addressed in the model. Finally, the results of the model calculation are compared to experimental data and implications of the results discussed. (orig./HSI)
International Nuclear Information System (INIS)
Ferrari, R.; I.N.F.N., Trento
1994-01-01
The formalism introduced in a previous paper is used for discussing the Coulomb interaction of many electrons moving in two space-dimensions in the presence of a strong magnetic field. The matrix element of the coulomb interaction is evaluated in the new basis, whose states are invariant under discrete translations. This paper is devoted to the case of low filling factor, thus the authors limit themselves to the lowest Landau level and to spins all oriented along the magnetic field. For the case of filling factor ν f = 1/u they give an Ansatz on the state of many electrons which provides a good approximated solution of the Hartree-Fock equation. For general filling factor ν f = u'/u a trial state is given which converges very rapidly to a solution of the self-consistent equation. They generalize the Hartree-Fock equation by considering some correlation: all quantum states are allowed for the u' electrons with the same translation quantum numbers. Numerical results are given for the mean energy and the energy bands, for some values of the filling factor (ν f = 1/2, 1/3, 2/3, 1/4, 3/4, 1/5, 2/5, 3/5, 4/5). The results agree numerically with the Charge Density Wave approach. The boundary conditions are shown to be very important: only large systems (degeneracy of Landau level over 200) are not affected by the boundaries. Therefore results obtained on small scale systems are somewhat unreliable. The relevance of the results for the Fractional Quantum Hall Effect is briefly discussed
General variational many-body theory with complete self-consistency for trapped bosonic systems
International Nuclear Information System (INIS)
Streltsov, Alexej I.; Alon, Ofir E.; Cederbaum, Lorenz S.
2006-01-01
In this work we develop a complete variational many-body theory for a system of N trapped bosons interacting via a general two-body potential. The many-body solution of this system is expanded over orthogonal many-body basis functions (configurations). In this theory both the many-body basis functions and the respective expansion coefficients are treated as variational parameters. The optimal variational parameters are obtained self-consistently by solving a coupled system of noneigenvalue--generally integro-differential--equations to get the one-particle functions and by diagonalizing the secular matrix problem to find the expansion coefficients. We call this theory multiconfigurational Hartree theory for bosons or MCHB(M), where M specifies explicitly the number of one-particle functions used to construct the configurations. General rules for evaluating the matrix elements of one- and two-particle operators are derived and applied to construct the secular Hamiltonian matrix. We discuss properties of the derived equations. We show that in the limiting cases of one configuration the theory boils down to the well-known Gross-Pitaevskii and the recently developed multi-orbital mean fields. The invariance of the complete solution with respect to unitary transformations of the one-particle functions is utilized to find the solution with the minimal number of contributing configurations. In the second part of our work we implement and apply the developed theory. It is demonstrated that for any practical computation where the configurational space is restricted, the description of trapped bosonic systems strongly depends on the choice of the many-body basis set used, i.e., self-consistency is of great relevance. As illustrative examples we consider bosonic systems trapped in one- and two-dimensional symmetric and asymmetric double well potentials. We demonstrate that self-consistency has great impact on the predicted physical properties of the ground and excited states
Self-consistent quasi-static radial transport during the substorm growth phase
Le Contel, O.; Pellat, R.; Roux, A.
2000-06-01
We develop a self-consistent description of the slowly changing magnetic configuration of the near-Earth plasma sheet (NEPS) during substorm growth phase. This new approach is valid for quasi-static fluctuations ωcurrent. The quasi-neutrality condition (QNC) is solved via an expansion in the small parameter Te/Ti (Te/Ti is the ratio between the electronic and ionic temperatures). To the lowest order in Te/Ti, we find that the enforcement of QNC implies the presence of a global electrostatic potential which is constant for a given magnetic field line but varies across the magnetic field. The corresponding electric field shields the effect of the inductive component of the electric field, thereby producing a partial reduction of the motion that would correspond to the inductive electric field. Furthermore, we show that enforcing the QNC implies a field-aligned potential drop which is computed to the next order in Te/Ti in a companion paper [Le Contel et al., this issue]. In the present paper, we show that the direction of the azimuthal electric field varies along the field line, thus the equatorial electric field cannot be mapped onto the ionosphere. Furthermore during the growth phase, the (total) azimuthal electric field is directed eastward, close to the equator, and westward, off-equator. Thus large equatorial pitch angle particles drift tailward, whereas small pitch angle particles drift earthward.
Self-consistent Maxwell-Bloch theory of quantum-dot-population switching in photonic crystals
International Nuclear Information System (INIS)
Takeda, Hiroyuki; John, Sajeev
2011-01-01
We theoretically demonstrate the population switching of quantum dots (QD's), modeled as two-level atoms in idealized one-dimensional (1D) and two-dimensional (2D) photonic crystals (PC's) by self-consistent solution of the Maxwell-Bloch equations. In our semiclassical theory, energy states of the electron are quantized, and electron dynamics is described by the atomic Bloch equation, while electromagnetic waves satisfy the classical Maxwell equations. Near a waveguide cutoff in a photonic band gap, the local electromagnetic density of states (LDOS) and spontaneous emission rates exhibit abrupt changes with frequency, enabling large QD population inversion driven by both continuous and pulsed optical fields. We recapture and generalize this ultrafast population switching using the Maxwell-Bloch equations. Radiative emission from the QD is obtained directly from the surrounding PC geometry using finite-difference time-domain simulation of the electromagnetic field. The atomic Bloch equations provide a source term for the electromagnetic field. The total electromagnetic field, consisting of the external input and radiated field, drives the polarization components of the atomic Bloch vector. We also include a microscopic model for phonon dephasing of the atomic polarization and nonradiative decay caused by damped phonons. Our self-consistent theory captures stimulated emission and coherent feedback effects of the atomic Mollow sidebands, neglected in earlier treatments. This leads to remarkable high-contrast QD-population switching with relatively modest (factor of 10) jump discontinuities in the electromagnetic LDOS. Switching is demonstrated in three separate models of QD's placed (i) in the vicinity of a band edge of a 1D PC, (ii) near a cutoff frequency in a bimodal waveguide channel of a 2D PC, and (iii) in the vicinity of a localized defect mode side coupled to a single-mode waveguide channel in a 2D PC.
Non-Born-Oppenheimer trajectories with self-consistent decay of mixing
International Nuclear Information System (INIS)
Zhu Chaoyuan; Jasper, Ahren W.; Truhlar, Donald G.
2004-01-01
A semiclassical trajectory method, called the self-consistent decay of mixing (SCDM) method, is presented for the treatment of electronically nonadiabatic dynamics. The SCDM method is a modification of the semiclassical Ehrenfest (SE) method (also called the semiclassical time-dependent self-consistent-field method) that solves the problem of unphysical mixed final states by including decay-of-mixing terms in the equations for the evolution of the electronic state populations. These terms generate a force, called the decoherent force (or dephasing force), that drives the electronic component of each trajectory toward a pure state. Results for several mixed quantum-classical methods, in particular the SCDM, SE, and natural-decay-of-mixing methods and several trajectory surface hopping methods, are compared to the results of accurate quantum mechanical calculations for 12 cases involving five different fully dimensional triatomic model systems. The SCDM method is found to be the most accurate of the methods tested. The method should be useful for the simulation of photochemical reactions
An eigenvalue approach to quantum plasmonics based on a self-consistent hydrodynamics method.
Ding, Kun; Chan, C T
2018-02-28
Plasmonics has attracted much attention not only because it has useful properties such as strong field enhancement, but also because it reveals the quantum nature of matter. To handle quantum plasmonics effects, ab initio packages or empirical Feibelman d-parameters have been used to explore the quantum correction of plasmonic resonances. However, most of these methods are formulated within the quasi-static framework. The self-consistent hydrodynamics model offers a reliable approach to study quantum plasmonics because it can incorporate the quantum effect of the electron gas into classical electrodynamics in a consistent manner. Instead of the standard scattering method, we formulate the self-consistent hydrodynamics method as an eigenvalue problem to study quantum plasmonics with electrons and photons treated on the same footing. We find that the eigenvalue approach must involve a global operator, which originates from the energy functional of the electron gas. This manifests the intrinsic nonlocality of the response of quantum plasmonic resonances. Our model gives the analytical forms of quantum corrections to plasmonic modes, incorporating quantum electron spill-out effects and electrodynamical retardation. We apply our method to study the quantum surface plasmon polariton for a single flat interface.
A Self Consistent Multiprocessor Space Charge Algorithm that is Almost Embarrassingly Parallel
International Nuclear Information System (INIS)
Nissen, Edward; Erdelyi, B.; Manikonda, S.L.
2012-01-01
We present a space charge code that is self consistent, massively parallelizeable, and requires very little communication between computer nodes; making the calculation almost embarrassingly parallel. This method is implemented in the code COSY Infinity where the differential algebras used in this code are important to the algorithm's proper functioning. The method works by calculating the self consistent space charge distribution using the statistical moments of the test particles, and converting them into polynomial series coefficients. These coefficients are combined with differential algebraic integrals to form the potential, and electric fields. The result is a map which contains the effects of space charge. This method allows for massive parallelization since its statistics based solver doesn't require any binning of particles, and only requires a vector containing the partial sums of the statistical moments for the different nodes to be passed. All other calculations are done independently. The resulting maps can be used to analyze the system using normal form analysis, as well as advance particles in numbers and at speeds that were previously impossible.
Energy Technology Data Exchange (ETDEWEB)
Schlutt, M. G.; Hegna, C. C.; Sovinec, C. R. [University of Wisconsin-Madison, 1500 Engineering Dr., Madison, Wisconsin 53706 (United States); Held, E. D. [Utah State University, Logan, Utah 84322 (United States); Kruger, S. E. [Tech-X Corporation, 5621 Arapahoe Ave., Boulder, Colorado 80303 (United States)
2013-05-15
Self-consistent extended MHD framework is used to investigate nonlinear macroscopic dynamics of stellarator configurations. In these calculations, initial conditions are given by analytical 3-D vacuum solutions. Finite beta discharges in a straight stellarator are simulated. Vacuum magnetic fields are applied to produce stellarator-like rotational transform profiles with iota(0) ≤ 0.5 and iota(0) ≥ 0.5. The vacuum magnetic fields are either helically symmetric or spoiled by the presence of magnetic harmonics of incommensurate helicity. As heat is added to the system, pressure-driven instabilities are excited when a critical β is exceeded. These instabilities may grow to large amplitude and effectively terminate the discharge, or they may saturate nonlinearly as the configuration evolves. In all of these studies, anisotropic heat conduction is allowed with κ{sub ∥}/κ{sub ⊥}=10{sup 4}−10{sup 7}.
Self-consistent model for pulsed direct-current N2 glow discharge
International Nuclear Information System (INIS)
Liu Chengsen
2005-01-01
A self-consistent analysis of a pulsed direct-current (DC) N 2 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. (authors)
Thermodynamically self-consistent theory for the Blume-Capel model.
Grollau, S; Kierlik, E; Rosinberg, M L; Tarjus, G
2001-04-01
We use a self-consistent Ornstein-Zernike approximation to study the Blume-Capel ferromagnet on three-dimensional lattices. The correlation functions and the thermodynamics are obtained from the solution of two coupled partial differential equations. The theory provides a comprehensive and accurate description of the phase diagram in all regions, including the wing boundaries in a nonzero magnetic field. In particular, the coordinates of the tricritical point are in very good agreement with the best estimates from simulation or series expansion. Numerical and analytical analysis strongly suggest that the theory predicts a universal Ising-like critical behavior along the lambda line and the wing critical lines, and a tricritical behavior governed by mean-field exponents.
DEFF Research Database (Denmark)
Zecevic, Miroslav; Pantleon, Wolfgang; Lebensohn, Ricardo A.
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......, we calculate intragranular misorientations in face-centered cubic polycrystals deformed in tension and plane-strain compression. These predictions are tested by comparison with corresponding experiments for polycrystalline copper and aluminum, respectively, and with full-field calculations....... It is observed that at sufficiently high strains some grains develop large misorientations that may lead to grain fragmentation and/or act as driving forces for recrystallization. The proposed VPSC-based prediction of intragranular misorientations enables modeling of grain fragmentation, as well as a more...
Adaptive multi-resolution 3D Hartree-Fock-Bogoliubov solver for nuclear structure
Pei, J. C.; Fann, G. I.; Harrison, R. J.; Nazarewicz, W.; Shi, Yue; Thornton, S.
2014-08-01
Background: Complex many-body systems, such as triaxial and reflection-asymmetric nuclei, weakly bound halo states, cluster configurations, nuclear fragments produced in heavy-ion fusion reactions, cold Fermi gases, and pasta phases in neutron star crust, are all characterized by large sizes and complex topologies in which many geometrical symmetries characteristic of ground-state configurations are broken. A tool of choice to study such complex forms of matter is an adaptive multi-resolution wavelet analysis. This method has generated much excitement since it provides a common framework linking many diversified methodologies across different fields, including signal processing, data compression, harmonic analysis and operator theory, fractals, and quantum field theory. Purpose: To describe complex superfluid many-fermion systems, we introduce an adaptive pseudospectral method for solving self-consistent equations of nuclear density functional theory in three dimensions, without symmetry restrictions. Methods: The numerical method is based on the multi-resolution and computational harmonic analysis techniques with a multi-wavelet basis. The application of state-of-the-art parallel programming techniques include sophisticated object-oriented templates which parse the high-level code into distributed parallel tasks with a multi-thread task queue scheduler for each multi-core node. The internode communications are asynchronous. The algorithm is variational and is capable of solving coupled complex-geometric systems of equations adaptively, with functional and boundary constraints, in a finite spatial domain of very large size, limited by existing parallel computer memory. For smooth functions, user-defined finite precision is guaranteed. Results: The new adaptive multi-resolution Hartree-Fock-Bogoliubov (HFB) solver madness-hfb is benchmarked against a two-dimensional coordinate-space solver hfb-ax that is based on the B-spline technique and a three-dimensional solver
Physically self-consistent basis for modern cosmology
International Nuclear Information System (INIS)
Khlopov, M.Yu.
2000-01-01
Cosmoparticle physics appeared as a natural result of internal development of cosmology seeking physical grounds for inflation, baryosynthesis, and nonbaryonic dark matter and of particle physics going outside the Standard Model of particle interactions. Its aim is to study the foundations of particle physics and cosmology and their fundamental relationship in the combination of respective indirect cosmological, astrophysical, and physical effects. The ideas on new particles and fields predicted by particle theory and on their cosmological impact are discussed, as well as the methods of cosmoparticle physics to probe these ideas, are considered with special analysis of physical mechanisms for inflation, baryosynthesis, and nonbaryonic dark matter. These mechanisms are shown to reflect the main principle of modern cosmology, putting, instead of formal parameters of cosmological models, physical processes governing the evolution of the big-bang universe. Their realization on the basis of particle theory induces additional model-dependent predictions, accessible to various methods of nonaccelerator particle physics. Probes for such predictions, with the use of astrophysical data, are the aim of cosmoarcheology studying astrophysical effects of new physics. The possibility of finding quantitatively definite relationships between cosmological and laboratory effects on the basis of cosmoparticle approach, as well as of obtaining a unique solution to the problem of physical candidates for inflation, mechanisms of baryogenesis, and multicomponent dark matter, is exemplified in terms of gauge model with broken family symmetry, underlying horizontal unification and possessing quantitatively definite physical grounds for inflation, baryosynthesis, and effectively multicomponent dark-matter scenarios
Coulomb displacement energies in relativistic and non-relativistic self-consistent models
International Nuclear Information System (INIS)
Marcos, S.; Savushkin, L.N.; Giai, N. van.
1992-03-01
Coulomb displacement energies in mirror nuclei are comparatively analyzed in Dirac-Hartree and Skyrme-Hartree-Fock models. Using a non-linear effective Lagrangian fitted on ground state properties of finite nuclei, it is found that the predictions of relativistic models are lower than those of Hartree-Fock calculations with Skyrme force. The main sources of reduction are the kinetic energy and the Coulomb-nuclear interference potential. The discrepancy with the data is larger than in the Skyrme-Hartree-Fock case. (author) 24 refs., 3 tabs
Electron beam charging of insulators: A self-consistent flight-drift model
International Nuclear Information System (INIS)
Touzin, M.; Goeuriot, D.; Guerret-Piecourt, C.; Juve, D.; Treheux, D.; Fitting, H.-J.
2006-01-01
Electron beam irradiation and the self-consistent charge transport in bulk insulating samples are described by means of a new flight-drift model and an iterative computer simulation. Ballistic secondary electron and hole transport is followed by electron and hole drifts, their possible recombination and/or trapping in shallow and deep traps. The trap capture cross sections are the Poole-Frenkel-type temperature and field dependent. As a main result the spatial distributions of currents j(x,t), charges ρ(x,t), the field F(x,t), and the potential slope V(x,t) are obtained in a self-consistent procedure as well as the time-dependent secondary electron emission rate σ(t) and the surface potential V 0 (t). For bulk insulating samples the time-dependent distributions approach the final stationary state with j(x,t)=const=0 and σ=1. Especially for low electron beam energies E 0 G of a vacuum grid in front of the target surface. For high beam energies E 0 =10, 20, and 30 keV high negative surface potentials V 0 =-4, -14, and -24 kV are obtained, respectively. Besides open nonconductive samples also positive ion-covered samples and targets with a conducting and grounded layer (metal or carbon) on the surface have been considered as used in environmental scanning electron microscopy and common SEM in order to prevent charging. Indeed, the potential distributions V(x) are considerably small in magnitude and do not affect the incident electron beam neither by retarding field effects in front of the surface nor within the bulk insulating sample. Thus the spatial scattering and excitation distributions are almost not affected
Fast, kinetically self-consistent simulation of RF modulated plasma boundary sheaths
International Nuclear Information System (INIS)
Shihab, Mohammed; Ziegler, Dennis; Brinkmann, Ralf Peter
2012-01-01
A mathematical model is presented which enables the efficient, kinetically self-consistent simulation of RF modulated plasma boundary sheaths in all technically relevant discharge regimes. It is defined on a one-dimensional geometry where a Cartesian x-axis points from the electrode or wall at x E ≡ 0 towards the plasma bulk. An arbitrary endpoint x B is chosen ‘deep in the bulk’. The model consists of a set of kinetic equations for the ions, Boltzmann's relation for the electrons and Poisson's equation for the electrical field. Boundary conditions specify the ion flux at x B and a periodically—not necessarily harmonically—modulated sheath voltage V(t) or sheath charge Q(t). The equations are solved in a statistical sense. However, it is not the well-known particle-in-cell (PIC) scheme that is employed, but an alternative iterative algorithm termed ensemble-in-spacetime (EST). The basis of the scheme is a discretization of the spacetime, the product of the domain [x E , x B ] and the RF period [0, T]. Three modules are called in a sequence. A Monte Carlo module calculates the trajectories of a large set of ions from their start at x B until they reach the electrode at x E , utilizing the potential values on the nodes of the spatio-temporal grid. A harmonic analysis module reconstructs the Fourier modes n im (x) of the ion density n i (x, t) from the calculated trajectories. A field module finally solves the Boltzmann-Poisson equation with the calculated ion densities to generate an updated set of potential values for the spatio-temporal grid. The iteration is started with the potential values of a self-consistent fluid model and terminates when the updates become sufficiently small, i.e. when self-consistency is achieved. A subsequent post-processing determines important quantities, in particular the phase-resolved and phase-averaged values of the ion energy and angular distributions and the total energy flux at the electrode. A drastic reduction of the
Self-consistent finite-temperature model of atom-laser coherence properties
International Nuclear Information System (INIS)
Fergusson, J.R.; Geddes, A.J.; Hutchinson, D.A.W.
2005-01-01
We present a mean-field model of a continuous-wave atom laser with Raman output coupling. The noncondensate is pumped at a fixed input rate which, in turn, pumps the condensate through a two-body scattering process obeying the Fermi golden rule. The gas is then coupled out by a Gaussian beam from the system, and the temperature and particle number are self-consistently evaluated against equilibrium constraints. We observe the dependence of the second-order coherence of the output upon the width of the output-coupling beam, and note that even in the presence of a highly coherent trapped gas, perfect coherence of the output matter wave is not guaranteed
Optimization of nanowire DNA sensor sensitivity using self-consistent simulation
Baumgartner, S; Vasicek, M; Bulyha, A; Heitzinger, C
2011-01-01
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.
Self-consistence equations for extended Feynman rules in quantum chromodynamics
International Nuclear Information System (INIS)
Wielenberg, A.
2005-01-01
In this thesis improved solutions for Green's functions are obtained. First the for this thesis essential techniques and concepts of QCD as euclidean field theory are presented. After a discussion of the foundations of the extended approach for the Feynman rules of QCD with a systematic approach for the 4-gluon vertex a modified renormalization scheme for the extended approach is developed. Thereafter the resummation of the Dyson-Schwinger equations (DSE) by the appropriately modified Bethe-Salpeter equation is discussed. Then the leading divergences for the 1-loop graphs of the resummed DSE are determined. Thereafter the equation-of-motion condensate is defined as result of an operator-product expansion. Then the self-consistency equations for the extended approaches are defined and numerically solved. (HSI)
Self-consistent relativistic Boltzmann-Uehling-Uhlenbeck equation for the Δ distribution function
International Nuclear Information System (INIS)
Mao, G.; Li, Z.; Zhuo, Y.
1996-01-01
We derive the self-consistent relativistic Boltzmann-Uehling-Uhlenbeck (RBUU) equation for the delta distribution function within the framework which we have done for nucleon close-quote s. In our approach, the Δ isobars are treated in essentially the same way as nucleons. Both mean field and collision terms of Δ close-quote s RBUU equation are derived from the same effective Lagrangian and presented analytically. We calculate the in-medium NΔ elastic and inelastic scattering cross sections up to twice nuclear matter density and the results show that the in-medium cross sections deviate substantially from Cugnon close-quote s parametrization that is commonly used in the transport model. copyright 1996 The American Physical Society
Scribano, Yohann; Lauvergnat, David M; Benoit, David M
2010-09-07
In this paper, we couple a numerical kinetic-energy operator approach to the direct-vibrational self-consistent field (VSCF)/vibrational configuration interaction (VCI) method for the calculation of vibrational anharmonic frequencies. By combining this with fast-VSCF, an efficient direct evaluation of the ab initio potential-energy surface (PES), we introduce a general formalism for the computation of vibrational bound states of molecular systems exhibiting large-amplitude motion such as methyl-group torsion. We validate our approach on an analytical two-dimensional model and apply it to the methanol molecule. We show that curvilinear coordinates lead to a significant improvement in the VSCF/VCI description of the torsional frequency in methanol, even for a simple two-mode coupling expansion of the PES. Moreover, we demonstrate that a curvilinear formulation of the fast-VSCF/VCI scheme improves its speed by a factor of two and its accuracy by a factor of 3.
Optimization of nanowire DNA sensor sensitivity using self-consistent simulation
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.
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.
Multiconfiguration Hartree-Fock calculations for complex atoms
International Nuclear Information System (INIS)
Fischer, C.F.
1984-01-01
The Hartree-Fock method has become a standard in atomic structure theory. Simpler methods are often compared with it when accessing their reliability or worth and the notion of correlation, which intuitively may be thought of as the correction needed to account for the fact that electrons do not move independently in a central field, is defined with respect to the Hartree-Fock method rather than some other independent-particle model. In fact, in an earlier article in this series, Fricke (Progress in Atomic Spectroscopy, Part A, Plenum Press (1978)), states, ''The so-called HF method is the basis of all good atomic calculations.'' In some sense, the Hartree-Fock method is the best method. The author briefly reviews its properties here. 67 references, 2 figures
Unique Fock quantization of scalar cosmological perturbations
Fernández-Méndez, Mikel; Mena Marugán, Guillermo A.; Olmedo, Javier; Velhinho, José M.
2012-05-01
We investigate the ambiguities in the Fock quantization of the scalar perturbations of a Friedmann-Lemaître-Robertson-Walker model with a massive scalar field as matter content. We consider the case of compact spatial sections (thus avoiding infrared divergences), with the topology of a three-sphere. After expanding the perturbations in series of eigenfunctions of the Laplace-Beltrami operator, the Hamiltonian of the system is written up to quadratic order in them. We fix the gauge of the local degrees of freedom in two different ways, reaching in both cases the same qualitative results. A canonical transformation, which includes the scaling of the matter-field perturbations by the scale factor of the geometry, is performed in order to arrive at a convenient formulation of the system. We then study the quantization of these perturbations in the classical background determined by the homogeneous variables. Based on previous work, we introduce a Fock representation for the perturbations in which: (a) the complex structure is invariant under the isometries of the spatial sections and (b) the field dynamics is implemented as a unitary operator. These two properties select not only a unique unitary equivalence class of representations, but also a preferred field description, picking up a canonical pair of field variables among all those that can be obtained by means of a time-dependent scaling of the matter field (completed into a linear canonical transformation). Finally, we present an equivalent quantization constructed in terms of gauge-invariant quantities. We prove that this quantization can be attained by a mode-by-mode time-dependent linear canonical transformation which admits a unitary implementation, so that it is also uniquely determined.
Spin Hartree-Fock approach to studying quantum Heisenberg antiferromagnets in low dimensions
Werth, A.; Kopietz, P.; Tsyplyatyev, O.
2018-05-01
We construct a new mean-field theory for a quantum (spin-1/2) Heisenberg antiferromagnet in one (1D) and two (2D) dimensions using a Hartree-Fock decoupling of the four-point correlation functions. We show that the solution to the self-consistency equations based on two-point correlation functions does not produce any unphysical finite-temperature phase transition, in accord with the Mermin-Wagner theorem, unlike the common approach based on the mean-field equation for the order parameter. The next-neighbor spin-spin correlation functions, calculated within this approach, reproduce closely the strong renormalization by quantum fluctuations obtained via a Bethe ansatz in 1D and a small renormalization of the classical antiferromagnetic state in 2D. The heat capacity approximates with reasonable accuracy the full Bethe ansatz result at all temperatures in 1D. In 2D, we obtain a reduction of the peak height in the heat capacity at a finite temperature that is accessible by high-order 1 /T expansions.
A finite difference Hartree-Fock program for atoms and diatomic molecules
Kobus, Jacek
2013-03-01
The newest version of the two-dimensional finite difference Hartree-Fock program for atoms and diatomic molecules is presented. This is an updated and extended version of the program published in this journal in 1996. It can be used to obtain reference, Hartree-Fock limit values of total energies and multipole moments for a wide range of diatomic molecules and their ions in order to calibrate existing and develop new basis sets, calculate (hyper)polarizabilities (αzz, βzzz, γzzzz, Az,zz, Bzz,zz) of atoms, homonuclear and heteronuclear diatomic molecules and their ions via the finite field method, perform DFT-type calculations using LDA or B88 exchange functionals and LYP or VWN correlations ones or the self-consistent multiplicative constant method, perform one-particle calculations with (smooth) Coulomb and Krammers-Henneberger potentials and take account of finite nucleus models. The program is easy to install and compile (tarball+configure+make) and can be used to perform calculations within double- or quadruple-precision arithmetic. Catalogue identifier: ADEB_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADEB_v2_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public License version 2 No. of lines in distributed program, including test data, etc.: 171196 No. of bytes in distributed program, including test data, etc.: 9481802 Distribution format: tar.gz Programming language: Fortran 77, C. Computer: any 32- or 64-bit platform. Operating system: Unix/Linux. RAM: Case dependent, from few MB to many GB Classification: 16.1. Catalogue identifier of previous version: ADEB_v1_0 Journal reference of previous version: Comput. Phys. Comm. 98(1996)346 Does the new version supersede the previous version?: Yes Nature of problem: The program finds virtually exact solutions of the Hartree-Fock and density functional theory type equations for atoms, diatomic molecules and their ions
International Nuclear Information System (INIS)
Sakata, Fumihiko; Marumori, Toshio; Hashimoto, Yukio; Une, Tsutomu.
1983-05-01
The geometry of the self-consistent collective-coordinate (SCC) method formulated within the framework of the time-dependent Hartree-Fock (TDHF) theory is investigated by associating the variational parameters with a symplectic manifold (a TDHF manifold). With the use of a canonical-variables parametrization, it is shown that the TDHF equation is equivalent to the canonical equations of motion in classical mechanics in the TDHF manifold. This enables us to investigate geometrical structure of the SCC method in the language of the classical mechanics. The SCC method turns out to give a prescription how to dynamically extract a ''maximally-decoupled'' collective submanifold (hypersurface) out of the TDHF manifold, in such a way that a certain kind of trajectories corresponding to the large-amplitude collective motion under consideration can be reproduced on the hypersurface as precisely as possible. The stability of the hypersurface at each point on it is investigated, in order to see whether the hypersurface obtained by the SCC method is really an approximate integral surface in the TDHF manifold or not. (author)
The energy levels and oscillator strength of a complex atom--Au50+ in a self-consistent potential
International Nuclear Information System (INIS)
Feng Rong; Zou Yu; Fang Quanyu
1998-01-01
The effects of free electrons in a plasma on a complex atom are discussed, here the authors are interested in the target ion--Au 50+ in inertia confined fusion (ICF). The results are compared with those in the case of hydrogenic ions. Accurate numerical solutions have been obtained for Schroedinger's equation through Debye screened Hartree-Fock-Slater self-consistent potential. Solutions have been computed for 28 eigenstates, 1s through n =3D 7, l =3D 6, yielding the energy eigenvalues for a wide range of Debye screening length Λ. As in the case of hydrogenic ions, under screening, all energy levels are shifted away from their unscreened values toward the continuum, that is, the ionization limits are shifted downward. Conclusions have been made that when Λ>5a 0 , that is, in the weak screening cases, Debye screening has little effect on oscillator strength, average orbital radius, transition matrix elements, etc., of Au 50+ . For each (n,l) eigenstate, there is a finite value of screening length Λ 0 (n,l), for which the energy becomes zero. When Λ is sufficiently small, level crossing appears at high n states. Optical oscillator strength for Au 50+ has also been calculated, the results are compared with those under unscreened potential
Self-Consistent Generation of Primordial Continental Crust in Global Mantle Convection Models
Jain, C.; Rozel, A.; Tackley, P. J.
2017-12-01
We present the generation of primordial continental crust (TTG rocks) using self-consistent and evolutionary thermochemical mantle convection models (Tackley, PEPI 2008). Numerical modelling commonly shows that mantle convection and continents have strong feedbacks on each other. However in most studies, continents are inserted a priori while basaltic (oceanic) crust is generated self-consistently in some models (Lourenco et al., EPSL 2016). Formation of primordial continental crust happened by fractional melting and crystallisation in episodes of relatively rapid growth from late Archean to late Proterozoic eras (3-1 Ga) (Hawkesworth & Kemp, Nature 2006) and it has also been linked to the onset of plate tectonics around 3 Ga. It takes several stages of differentiation to generate Tonalite-Trondhjemite-Granodiorite (TTG) rocks or proto-continents. First, the basaltic magma is extracted from the pyrolitic mantle which is both erupted at the surface and intruded at the base of the crust. Second, it goes through eclogitic transformation and then partially melts to form TTGs (Rudnick, Nature 1995; Herzberg & Rudnick, Lithos 2012). TTGs account for the majority of the Archean continental crust. Based on the melting conditions proposed by Moyen (Lithos 2011), the feasibility of generating TTG rocks in numerical simulations has already been demonstrated by Rozel et al. (Nature, 2017). Here, we have developed the code further by parameterising TTG formation. We vary the ratio of intrusive (plutonic) and extrusive (volcanic) magmatism (Crisp, Volcanol. Geotherm. 1984) to study the relative volumes of three petrological TTG compositions as reported from field data (Moyen, Lithos 2011). Furthermore, we systematically vary parameters such as friction coefficient, initial core temperature and composition-dependent viscosity to investigate the global tectonic regime of early Earth. Continental crust can also be destroyed by subduction or delamination. We will investigate
A self-consistent semiclassical sum rule approach to the average properties of giant resonances
International Nuclear Information System (INIS)
Li Guoqiang; Xu Gongou
1990-01-01
The average energies of isovector giant resonances and the widths of isoscalar giant resonances are evaluated with the help of a self-consistent semiclassical Sum rule approach. The comparison of the present results with the experimental ones justifies the self-consistent semiclassical sum rule approach to the average properties of giant resonances
Self-consistent theory of three-dimensional convection in the geomagnetic tail
International Nuclear Information System (INIS)
Birn, J.; Schindler, K.
1983-01-01
The self-consistent theory of time-dependent convection in the earth's magnetotail of Schindler and Birn (1982) is extended to three dimensions to include more realistic tail geometry and three-dimensional flow. We confirm that a steady state solution implies unrealistic tail geometry or large particle or energy losses that are unrealistic during quiet times and conclude therefore that as in the 2-dimensional case the magnetotail becomes time-dependent for typical convection electric fields. Explicit solutions are derived, even analytically, for the three-dimensional flow and the electric and magnetic field in a realistic tail geometry, and quantitative examples are presented. Consequences of time-dependent convection are demonstrated considering two idealized cases of magnetosphere response to solar wind changes: (1) uniform compression as the likely consequence of increasing (static, dynamic or magnetic) solar wind pressure; and (2) compression only in the z direction perpendicular to the plasma sheet as the probable consequence of a dawn to dusk external electric field (E/sub y/>0), corresponding to a southward interplanetary magnetic field component (B/sub z/ 0 with geomagnetic activity. Several other features, already present in the 2-dimensional theory, are confirmed
Self consistent MHD modeling of the solar wind from polar coronal holes
International Nuclear Information System (INIS)
Stewart, G. A.; Bravo, S.
1996-01-01
We have developed a 2D self consistent MHD model for solar wind flow from antisymmetric magnetic geometries. We present results in the case of a photospheric magnetic field which has a dipolar configuration, in order to investigate some of the general characteristics of the wind at solar minimum. As in previous studies, we find that the magnetic configuration is that of a closed field region (a coronal helmet belt) around the solar equator, extending up to about 1.6 R · , and two large open field regions centred over the poles (polar coronal holes), whose magnetic and plasma fluxes expand to fill both hemispheres in interplanetary space. In addition, we find that the different geometries of the magnetic field lines across each hole (from the almost radial central polar lines to the highly curved border equatorial lines) cause the solar wind to have greatly different properties depending on which region it flows from. We find that, even though our simplified model cannot produce realistic wind values, we can obtain a polar wind that is faster, less dense and hotter than equatorial wind, and found that, close to the Sun, there exists a sharp transition between the two wind types. As these characteristics coincide with observations we conclude that both fast and slow solar wind can originate from coronal holes, fast wind from the centre, slow wind from the border
Quantum self-consistency of AdSxΣ brane models
International Nuclear Information System (INIS)
Flachi, Antonino; Pujolas, Oriol
2003-01-01
Continuing our previous work, we consider a class of higher dimensional brane models with the topology of AdS D 1 +1 xΣ, where Σ is a one-parameter compact manifold and two branes of codimension one are located at the orbifold fixed points. We consider a setup where such a solution arises from Einstein-Yang-Mills theory and evaluate the one-loop effective potential induced by gauge fields and by a generic bulk scalar field. We show that this type of brane model resolves the gauge hierarchy between the Planck and electroweak scales through redshift effects due to the warp factor a=e -πkr . The value of a is then fixed by minimizing the effective potential. We find that, as in the Randall-Sundrum case, the gauge field contribution to the effective potential stabilizes the hierarchy without fine-tuning as long as the Laplacian Δ Σ on Σ has a zero eigenvalue. Scalar fields can stabilize the hierarchy depending on the mass and the nonminimal coupling. We also address the quantum self-consistency of the solution, showing that the classical brane solution is not spoiled by quantum effects
The Gogny-Hartree-Fock-Bogoliubov nuclear-mass model
Energy Technology Data Exchange (ETDEWEB)
Goriely, S. [Universite Libre de Bruxelles, Institut d' Astronomie et d' Astrophysique, CP-226, Brussels (Belgium); Hilaire, S.; Girod, M.; Peru, S. [CEA, DAM, DIF, Arpajon (France)
2016-07-15
We present the Gogny-Hartree-Fock-Bogoliubov model which reproduces nuclear masses with an accuracy comparable with the best mass formulas. In contrast to the Skyrme-HFB nuclear-mass models, an explicit and self-consistent account of all the quadrupole correlation energies is included within the 5D collective Hamiltonian approach. The final rms deviation with respect to the 2353 measured masses is 789 keV in the 2012 atomic mass evaluation. In addition, the D1M Gogny force is shown to predict nuclear and neutron matter properties in agreement with microscopic calculations based on realistic two- and three-body forces. The D1M properties and its predictions of various observables are compared with those of D1S and D1N. (orig.)
Toroidal Superheavy Nuclei in Skyrme-Hartree-Fock Approach
International Nuclear Information System (INIS)
Staszczak, A.; Wong, Cheuk-Yin
2009-01-01
Within the self-consistent constraint Skyrme-Hartree-Fock+BCS model (SHF+BCS), we found equilibrium toroidal nuclear density distributions in the region of superheavy elements. For nuclei with a sufficient oblate deformation (Q 20 < -200 b), it becomes energetically favorable to change the genus of nuclear surface from 0 to 1, i.e., to switch the shape from a biconcave disc to a torus. The energy of the toroidal (genus=1) SHF+BCS solution relative to the compact (genus=0) ground state energy is strongly dependent both on the atomic number Z and the mass number A. We discuss the region of Z and A where the toroidal SHF+BCS total energy begins to be a global minimum
Self-consistent model of the low-latitude boundary layer
International Nuclear Information System (INIS)
Phan, T.D.; Sonnerup, B.U.Oe.; Lotko, W.
1989-01-01
A simple two-dimensional, steady state, viscous model of the dawnside and duskside low-latitude boundary layer (LLBL) has been developed. It incorporates coupling to the ionosphere via field-aligned currents and associated field-aligned potential drops, governed by a simple conductance law, and it describes boundary layer currents, magnetic fields, and plasma flow in a self-consistent manner. The magnetic field induced by these currents leads to two effects: (1) a diamagnetic depression of the magnetic field in the equatorial region and (2) bending of the field lines into parabolas in the xz plane with their vertices in the equatorial plane, at z = 0, and pointing in the flow direction, i.e., tailward. Both effects are strongest at the magnetopause edge of the boundary layer and vanish at the magnetospheric edge. The diamagnetic depression corresponds to an excess of plasma pressure in the equatorial boundary layer near the magnetopause. The boundary layer structure is governed by a fourth-order, nonlinear, ordinary differential equation in which one nondimensional parameter, the Hartmann number M, appears. A second parameter, introduced via the boundary conditions, is a nondimensional flow velocity v 0 * at the magnetopause. Numerical results from the model are presented and the possible use of observations to determine the model parameters is discussed. The main new contribution of the study is to provide a better description of the field and plasma configuration in the LLBL itself and to clarify in quantitative terms the circumstances in which induced magnetic fields become important
Quadratically convergent MCSCF scheme using Fock operators
International Nuclear Information System (INIS)
Das, G.
1981-01-01
A quadratically convergent formulation of the MCSCF method using Fock operators is presented. Among its advantages the present formulation is quadratically convergent unlike the earlier ones based on Fock operators. In contrast to other quadratically convergent schemes as well as the one based on generalized Brillouin's theorem, this method leads easily to a hybrid scheme where the weakly coupled orbitals (such as the core) are handled purely by Fock equations, while the rest of the orbitals are treated by a quadratically convergent approach with a truncated virtual space obtained by the use of the corresponding Fock equations
International Nuclear Information System (INIS)
Lee, Ho-Jun; Kim, Yun-Gi
2012-01-01
The characteristics of weakly magnetized inductively coupled plasma (MICP) are investigated using a self-consistent simulation based on the drift–diffusion approximation with anisotropic transport coefficients. MICP is a plasma source utilizing the cavity mode of the low-frequency branch of the right-hand circularly polarized wave. The model system is 700 mm in diameter and has a 250 mm gap between the radio-frequency window and wafer holder. The model chamber size is chosen to verify the applicability of this type of plasma source to the 450 mm wafer process. The effects of electron density distribution and external axial magnetic field on the propagation properties of the plasma wave, including the wavelength modulation and refraction toward the high-density region, are demonstrated. The restricted electron transport and thermal conductivity in the radial direction due to the magnetic field result in small temperature gradient along the field lines and off-axis peak density profile. The calculated impedance seen from the antenna terminal shows that MICP has a resistance component that is two to threefold higher than that of ICP. This property is practically important for large-size, low-pressure plasma sources because high resistance corresponds to high power-transfer efficiency and stable impedance matching characteristics. For the 0.665 Pa argon plasma, MICP shows a radial density uniformity of 6% within 450 mm diameter, which is much better than that of nonmagnetized ICP.
Li, L. L.; Partoens, B.; Peeters, F. M.
2018-04-01
By taking account of the electric-field-induced charge screening, a self-consistent calculation within the framework of the tight-binding approach is employed to obtain the electronic band structure of gated multilayer phosphorene and the charge densities on the different phosphorene layers. We find charge density and screening anomalies in single-gated multilayer phosphorene and electron-hole bilayers in dual-gated multilayer phosphorene. Due to the unique puckered lattice structure, both intralayer and interlayer charge screenings are important in gated multilayer phosphorene. We find that the electric-field tuning of the band structure of multilayer phosphorene is distinctively different in the presence and absence of charge screening. For instance, it is shown that the unscreened band gap of multilayer phosphorene decreases dramatically with increasing electric-field strength. However, in the presence of charge screening, the magnitude of this band-gap decrease is significantly reduced and the reduction depends strongly on the number of phosphorene layers. Our theoretical results of the band-gap tuning are compared with recent experiments and good agreement is found.
Self-consistent electronic structure of spin-polarized dilute magnetic semiconductor quantum wells
International Nuclear Information System (INIS)
Hong, S. P.; Yi, K. S.; Quinn, J. J.
2000-01-01
The electronic properties of spin-symmetry-broken dilute magnetic semiconductor quantum wells are investigated self-consistently at zero temperature. The spin-split subband structure and carrier concentration of modulation-doped quantum wells are examined in the presence of a strong magnetic field. The effects of exchange and correlations of electrons are included in a local-spin-density-functional approximation. We demonstrate that exchange correlation of electrons decreases the spin-split subband energy but enhances the carrier density in a spin-polarized quantum well. We also observe that as the magnetic field increases, the concentration of spin-down (majority) electrons increases but that of spin-up (minority) electrons decreases. The effect of orbital quantization on the in-plane motion of electrons is also examined and shows a sawtoothlike variation in subband electron concentrations as the magnetic-field intensity increases. The latter variation is attributed to the presence of ionized donors acting as the electron reservoir, which is partially responsible for the formation of the integer quantum Hall plateaus. (c) 2000 The American Physical Society
Cohen, Bruce; Umansky, Maxim; Joseph, Ilon
2015-11-01
Progress is reported on including self-consistent zonal flows in simulations of drift-resistive ballooning turbulence using the BOUT + + framework. Previous published work addressed the simulation of L-mode edge turbulence in realistic single-null tokamak geometry using the BOUT three-dimensional fluid code that solves Braginskii-based fluid equations. The effects of imposed sheared ExB poloidal rotation were included, with a static radial electric field fitted to experimental data. In new work our goal is to include the self-consistent effects on the radial electric field driven by the microturbulence, which contributes to the sheared ExB poloidal rotation (zonal flow generation). We describe a model for including self-consistent zonal flows and an algorithm for maintaining underlying plasma profiles to enable the simulation of steady-state turbulence. We examine the role of Braginskii viscous forces in providing necessary dissipation when including axisymmetric perturbations. We also report on some of the numerical difficulties associated with including the axisymmetric component of the fluctuating fields. This work was performed under the auspices of the U.S. Department of Energy under contract DE-AC52-07NA27344 at the Lawrence Livermore National Laboratory (LLNL-ABS-674950).
Exploration of (super-)heavy elements using the Skyrme-Hartree-Fock model
International Nuclear Information System (INIS)
Erler, Jochen
2011-01-01
Motivated by the steadily increasing number of known nuclei and nuclear properties, theories of nuclear structure are presently a field of intense research. This work concentrates on the self-consistent description of nuclei in terms of the Skyrme-Hartree-Fock (SHF) approach. The extrapolation of nuclear shell structure to the region of super-heavy elements (SHE) using the SHF model, the dependence on different parameterization and the influence of collective correlation will be studied. The general scope of this work are large scale calculation for a global survey of properties of SHE like binding energies, separation energies and decay characteristics and lifetimes. These calculations were done in a collaboration with the theory group of the GSI in Darmstadt and have the aim to develop a database of lifetimes and reaction rates for α, β-decay and spontaneous fission in a very wide range with proton numbers 86 ≤ Z ≤ 120 and neutron numbers up to N ∼ 260 relevant for the astrophysical r-process. The results of this study for example predictions of a possible islands of very stable nuclei and information of favored decay mode for each nuclei are also applicable in the recent experimental synthesis of exotic SHE. For these calculation a framework to calculate β-decay half-lives within the SHF model has been developed and the existing axial SHF code has been extended to compute β-transition matrix elements and so to provide an estimation of half-lives. (orig.)
Exploration of (super-)heavy elements using the Skyrme-Hartree-Fock model
Energy Technology Data Exchange (ETDEWEB)
Erler, Jochen
2011-01-31
Motivated by the steadily increasing number of known nuclei and nuclear properties, theories of nuclear structure are presently a field of intense research. This work concentrates on the self-consistent description of nuclei in terms of the Skyrme-Hartree-Fock (SHF) approach. The extrapolation of nuclear shell structure to the region of super-heavy elements (SHE) using the SHF model, the dependence on different parameterization and the influence of collective correlation will be studied. The general scope of this work are large scale calculation for a global survey of properties of SHE like binding energies, separation energies and decay characteristics and lifetimes. These calculations were done in a collaboration with the theory group of the GSI in Darmstadt and have the aim to develop a database of lifetimes and reaction rates for {alpha}, {beta}-decay and spontaneous fission in a very wide range with proton numbers 86 {<=} Z {<=} 120 and neutron numbers up to N {approx} 260 relevant for the astrophysical r-process. The results of this study for example predictions of a possible islands of very stable nuclei and information of favored decay mode for each nuclei are also applicable in the recent experimental synthesis of exotic SHE. For these calculation a framework to calculate {beta}-decay half-lives within the SHF model has been developed and the existing axial SHF code has been extended to compute {beta}-transition matrix elements and so to provide an estimation of half-lives. (orig.)
Self-consistent tight-binding model of B and N doping in graphene
DEFF Research Database (Denmark)
Pedersen, Thomas Garm; Pedersen, Jesper Goor
2013-01-01
. The impurity potential depends sensitively on the impurity occupancy, leading to a self-consistency requirement. We solve this problem using the impurity Green's function and determine the self-consistent local density of states at the impurity site and, thereby, identify acceptor and donor energy resonances.......Boron and nitrogen substitutional impurities in graphene are analyzed using a self-consistent tight-binding approach. An analytical result for the impurity Green's function is derived taking broken electron-hole symmetry into account and validated by comparison to numerical diagonalization...
A self-consistent nonlinear theory of resistive-wall instability in a relativistic electron beam
International Nuclear Information System (INIS)
Uhm, H.S.
1994-01-01
A self-consistent nonlinear theory of resistive-wall instability is developed for a relativistic electron beam propagating through a grounded cylindrical resistive tube. The theory is based on the assumption that the frequency of the resistive-wall instability is lower than the cutoff frequency of the waveguide. The theory is concentrated on study of the beam current modulation directly related to the resistive-wall klystron, in which a relativistic electron beam is modulated at the first cavity and propagates downstream through the resistive wall. Because of the self-excitation of the space charge waves by the resistive-wall instability, a highly nonlinear current modulation of the electron beam is accomplished as the beam propagates downstream. A partial integrodifferential equation is obtained in terms of the initial energy modulation (ε), the self-field effects (h), and the resistive-wall effects (κ). Analytically investigating the partial integrodifferential equation, a scaling law of the propagation distance z m at which the maximum current modulation occurs is obtained. It is found in general that the self-field effects dominate over the resistive-wall effects at the beginning of the propagation. As the beam propagates farther downstream, the resistive-wall effects dominate. Because of a relatively large growth rate of the instability, the required tube length of the klystron is short for most applications
Comparison of squashing and self-consistent input-output models of quantum feedback
Peřinová, V.; Lukš, A.; Křepelka, J.
2018-03-01
The paper (Yanagisawa and Hope, 2010) opens with two ways of analysis of a measurement-based quantum feedback. The scheme of the feedback includes, along with the homodyne detector, a modulator and a beamsplitter, which does not enable one to extract the nonclassical field. In the present scheme, the beamsplitter is replaced by the quantum noise evader, which makes it possible to extract the nonclassical field. We re-approach the comparison of two models related to the same scheme. The first one admits that in the feedback loop between the photon annihilation and creation operators, unusual commutation relations hold. As a consequence, in the feedback loop, squashing of the light occurs. In the second one, the description arrives at the feedback loop via unitary transformations. But it is obvious that the unitary transformation which describes the modulator changes even the annihilation operator of the mode which passes by the modulator which is not natural. The first model could be called "squashing model" and the second one could be named "self-consistent model". Although the predictions of the two models differ only a little and both the ways of analysis have their advantages, they have also their drawbacks and further investigation is possible.
Modeling of LH current drive in self-consistent elongated tokamak MHD equilibria
International Nuclear Information System (INIS)
Blackfield, D.T.; Devoto, R.S.; Fenstermacher, M.E.; Bonoli, P.T.; Porkolab, M.; Yugo, J.
1989-01-01
Calculations of non-inductive current drive typically have been used with model MHD equilibria which are independently generated from an assumed toroidal current profile or from a fit to an experiment. Such a method can lead to serious errors since the driven current can dramatically alter the equilibrium and changes in the equilibrium B-fields can dramatically alter the current drive. The latter effect is quite pronounced in LH current drive where the ray trajectories are sensitive to the local values of the magnetic shear and the density gradient. In order to overcome these problems, we have modified a LH simulation code to accommodate elongated plasmas with numerically generated equilibria. The new LH module has been added to the ACCOME code which solves for current drive by neutral beams, electric fields, and bootstrap effects in a self-consistent 2-D equilibrium. We briefly describe the model in the next section and then present results of a study of LH current drive in ITER. 2 refs., 6 figs., 2 tabs
Secondary electron emission and self-consistent charge transport in semi-insulating samples
Energy Technology Data Exchange (ETDEWEB)
Fitting, H.-J. [Institute of Physics, University of Rostock, Universitaetsplatz 3, D-18051 Rostock (Germany); Touzin, M. [Unite Materiaux et Transformations, UMR CNRS 8207, Universite de Lille 1, F-59655 Villeneuve d' Ascq (France)
2011-08-15
Electron beam induced self-consistent charge transport and secondary electron emission (SEE) in insulators are described by means of an electron-hole flight-drift model (FDM) now extended by a certain intrinsic conductivity (c) and are implemented by an iterative computer simulation. Ballistic secondary electrons (SE) and holes, their attenuation to drifting charge carriers, and their recombination, trapping, and field- and temperature-dependent detrapping are included. As a main result the time dependent ''true'' secondary electron emission rate {delta}(t) released from the target material and based on ballistic electrons and the spatial distributions of currents j(x,t), charges {rho}(x,t), field F(x,t), and potential V(x,t) are obtained where V{sub 0} = V(0,t) presents the surface potential. The intrinsic electronic conductivity limits the charging process and leads to a conduction sample current to the support. In that case the steady-state total SE yield will be fixed below the unit: i.e., {sigma} {eta} + {delta} < 1.
Coherent states in the fermionic Fock space
International Nuclear Information System (INIS)
Oeckl, Robert
2015-01-01
We construct the coherent states in the sense of Gilmore and Perelomov for the fermionic Fock space. Our treatment is from the outset adapted to the infinite-dimensional case. The fermionic Fock space becomes in this way a reproducing kernel Hilbert space of continuous holomorphic functions. (paper)
Elastic constants of the hard disc system in the self-consistent free volume approximation
International Nuclear Information System (INIS)
Wojciechowski, K.W.
1990-09-01
Elastic moduli of the two dimensional hard disc crystal are determined exactly within the Kirkwood self-consistent free volume approximation and compared with the Monte Carlo simulation results. (author). 22 refs, 1 fig., 1 tab
Self-consistent approach to the eletronic problem in disordered solids
International Nuclear Information System (INIS)
Taguena-Martinez, J.; Barrio, R.A.; Martinez, E.; Yndurain, F.
1984-01-01
It is developed a simple formalism which allows us to perform a self consistent non-parametrized calculation in a non-periodic system, by finding out the thermodynamically averaged Green's function of a cluster Bethe lattice system. (Author) [pt
International Nuclear Information System (INIS)
Amaral, N.C.; Maffeo, B.; Guenzburger, D.J.R.
1982-01-01
Molecular orbitals calculations were performed for clusters representing the CaF 2 , SrF 2 and BaF 2 ionic crystals. The discrete variational method was employed, with the Xα approximation for the exchange interaction; a detailed investigation of different models for embedding the clusters in the solids led to a realistic description of the effect of neighbour ions in the infinite crystal. The results obtained were used to interpret optical and photoelectron data reported in the literature. In the case of CaF 2 , comparisons were made with existing band structure calculations. (Author) [pt
International Nuclear Information System (INIS)
Hees, Hendrik van; Knoll, Joern
2002-01-01
The theoretical concepts for the renormalization of self-consistent Dyson resummations, devised in the first paper of this series, are applied to first example cases of φ 4 theory. In addition to the tadpole (Hartree) approximation, as a novel part the numerical solutions are presented, which include the sunset self-energy diagram into the self-consistent scheme based on the Φ-derivable approximation or the two-particle irreducible effective action concept
International Nuclear Information System (INIS)
Hees, H. van; Knoll, J.
2001-01-01
The theoretical concepts for the renormalization of self-consistent Dyson resummations, deviced in the first paper of this series, are applied to first example cases for the φ 4 -theory. Besides the tadpole (Hartree) approximation as a novel part the numerical solutions are presented which includes the sunset self-energy diagram into the self-consistent scheme based on the Φ-derivable approximation or 2PI effective action concept. (orig.)
Generation of static solutions of the self-consistent system of Einstein-Maxwell equations
International Nuclear Information System (INIS)
Anchikov, A.M.; Daishev, R.A.
1988-01-01
A theorem is proved, according to which to each solution of the Einstein equations with an arbitrary momentum-energy tensor in the right hand side there corresponds a static solution of the self-consistent system of Einstein-Maxwell equations. As a consequence of this theorem, a method is established of generating static solutions of the self-consistent system of Einstein-Maxwell equations with a charged grain as a source of vacuum solutions of the Einstein equations
Rayka, Milad; Goli, Mohammad; Shahbazian, Shant
2018-02-07
An effective set of Hartree-Fock (HF) equations are derived for electrons of muonic systems, i.e., molecules containing a positively charged muon, conceiving the muon as a quantum oscillator, which are completely equivalent to the usual two-component HF equations used to derive stationary states of the muonic molecules. In these effective equations, a non-Coulombic potential is added to the orthodox coulomb and exchange potential energy terms, which describes the interaction of the muon and the electrons effectively and is optimized during the self-consistent field cycles. While in the two-component HF equations a muon is treated as a quantum particle, in the effective HF equations it is absorbed into the effective potential and practically transformed into an effective potential field experienced by electrons. The explicit form of the effective potential depends on the nature of muon's vibrations and is derivable from the basis set used to expand the muonic spatial orbital. The resulting effective Hartree-Fock equations are implemented computationally and used successfully, as a proof of concept, in a series of muonic molecules containing all atoms from the second and third rows of the Periodic Table. To solve the algebraic version of the equations muon-specific Gaussian basis sets are designed for both muon and surrounding electrons and it is demonstrated that the optimized exponents are quite distinct from those derived for the hydrogen isotopes. The developed effective HF theory is quite general and in principle can be used for any muonic system while it is the starting point for a general effective electronic structure theory that incorporates various types of quantum correlations into the muonic systems beyond the HF equations.
Nourhani, Amir; Crespi, Vincent H.; Lammert, Paul E.
2015-06-01
We present a self-consistent nonlocal feedback theory for the phoretic propulsion mechanisms of electrocatalytic micromotors or nanomotors. These swimmers, such as bimetallic platinum and gold rods catalyzing decomposition of hydrogen peroxide in aqueous solution, have received considerable theoretical attention. In contrast, the heterogeneous electrochemical processes with nonlocal feedback that are the actual "engines" of such motors are relatively neglected. We present a flexible approach to these processes using bias potential as a control parameter field and a locally-open-circuit reference state, carried through in detail for a spherical motor. While the phenomenological flavor makes meaningful contact with experiment easier, required inputs can also conceivably come from, e.g., Frumkin-Butler-Volmer kinetics. Previously obtained results are recovered in the weak-heterogeneity limit and improved small-basis approximations tailored to structural heterogeneity are presented. Under the assumption of weak inhomogeneity, a scaling form is deduced for motor speed as a function of fuel concentration and swimmer size. We argue that this form should be robust and demonstrate a good fit to experimental data.
International Nuclear Information System (INIS)
Procassini, R.J.; Birdsall, C.K.; Morse, E.C.
1990-01-01
A fully kinetic particle-in-cell (PIC) model is used to self-consistently determine the steady-state potential profile in a collisionless plasma that contacts a floating, absorbing boundary. To balance the flow of particles to the wall, a distributed source region is used to inject particles into the one-dimensional system. The effect of the particle source distribution function on the source region and collector sheath potential drops, and particle velocity distributions is investigated. The ion source functions proposed by Emmert et al. [Phys. Fluids 23, 803 (1980)] and Bissell and Johnson [Phys. Fluids 30, 779 (1987)] (and various combinations of these) are used for the injection of both ions and electrons. The values of the potential drops obtained from the PIC simulations are compared to those from the theories of Emmert et al., Bissell and Johnson, and Scheuer and Emmert [Phys. Fluids 31, 3645 (1988)], all of which assume that the electron density is related to the plasma potential via the Boltzmann relation. The values of the source region and total potential drop are found to depend on the choice of the electron source function, as well as the ion source function. The question of an infinite electric field at the plasma--sheath interface, which arises in the analyses of Bissell and Johnson and Scheuer and Emmert, is also addressed
Self-Consistent Optimization of Excited States within Density-Functional Tight-Binding.
Kowalczyk, Tim; Le, Khoa; Irle, Stephan
2016-01-12
We present an implementation of energies and gradients for the ΔDFTB method, an analogue of Δ-self-consistent-field density functional theory (ΔSCF) within density-functional tight-binding, for the lowest singlet excited state of closed-shell molecules. Benchmarks of ΔDFTB excitation energies, optimized geometries, Stokes shifts, and vibrational frequencies reveal that ΔDFTB provides a qualitatively correct description of changes in molecular geometries and vibrational frequencies due to excited-state relaxation. The accuracy of ΔDFTB Stokes shifts is comparable to that of ΔSCF-DFT, and ΔDFTB performs similarly to ΔSCF with the PBE functional for vertical excitation energies of larger chromophores where the need for efficient excited-state methods is most urgent. We provide some justification for the use of an excited-state reference density in the DFTB expansion of the electronic energy and demonstrate that ΔDFTB preserves many of the properties of its parent ΔSCF approach. This implementation fills an important gap in the extended framework of DFTB, where access to excited states has been limited to the time-dependent linear-response approach, and affords access to rapid exploration of a valuable class of excited-state potential energy surfaces.
Self-Consistent simulations of High-Intensity Beams and E-Clouds with WARP POSINST
International Nuclear Information System (INIS)
Vay, J.-L.; Friendman, A.; Grote, D.P.
2006-01-01
We have developed a new, comprehensive set of simulation tools aimed at modeling the interaction of intense ion beams and electron clouds (e-clouds). The set contains the 3-D accelerator PIC codeWARP and the 2-D ''slice'' ecloud code POSINST, as well as a merger of the two, augmented by new modules for impact ionization and neutral gas generation. The new capability runs on workstations or parallel supercomputers and contains advanced features such as mesh refinement, disparate adaptive time stepping, and a new ''drift-Lorentz'' particle mover for tracking charged particles in magnetic fields using large time steps. It is being applied to the modeling of ion beams (1 MeV, 180 mA, K+) for heavy ion inertial fusion and warm dense matter studies, as they interact with electron clouds in the High-Current Experiment (HCX). In earlier papers, we described the capabilities and presented recent simulation results with detailed comparisons against the HCX experiment, as well as their application (in a different regime) to the modeling of e-clouds in the Large Hadron Collider (LHC). We concentrate here on the description of the implementation of the ''quasi-static'' mode of operation, for comparison with other codes, and introduce a new consideration on the estimate of computing time between the quasi-static and the fully self-consistent modes
International Nuclear Information System (INIS)
Olson, G.L.; Comly, J.C.; La Gattuta, J.K.; Kilcrease, D.P.
1993-01-01
Spectral line shapes and line strengths have long been used to diagnose plasma temperatures and densities. In dense plasmas, the additional broadening due to Stark effects give additional information about the plasma density. We present calculations that are self-consistent in that the radiation fields of the line transitions and the atomic kinetics are iterated to convergence. Examples are given for simple plasmas with temperature gradients, density gradients, and velocity fields. Then a more complex example of a laser produced plasma is presented
Self-consistent description of the SHFB equations for 112Sn
Ghafouri, M.; Sadeghi, H.; Torkiha, M.
2018-03-01
The Hartree-Fock (HF) method is an excellent approximation of the closed shell magic nuclei. Pair correlation is essential for the description of open shell nuclei and has been derived for even-even, odd-odd and even-odd nuclei. These effects are reported by Hartree-Fock with BCS (HFBCS) or Hartree-Fock-Bogolyubov (HFB). These issues have been investigated, especially in the nuclear charts, and such studies have been compared with the observed information. We compute observations such as total binding energy, charge radius, densities, separation energies, pairing gaps and potential energy surfaces for neutrons and protons, and compare them with experimental data and the result of the spherical codes. In spherical even-even neutron-rich nuclei are considered in the Skyrme-Hartree-Fock-Bogolyubov (SHFB) method with density-dependent pairing interaction. Zero-range density-dependent interactions is used in the pairing channel. We solve SHF or SHFB equations in the spatial coordinates with spherical symmetry for tin isotopes such as 112Sn. The numerical accuracy of solving equations in the coordinate space is much greater than the fundamental extensions, which yields almost precise results.
DEFF Research Database (Denmark)
Strange, M.; Rostgaard, Carsten; Hakkinen, H.
2011-01-01
suggest that more complex gold-thiolate structures where the thiolate anchors are chemically passivated by Au adatoms are responsible for the measured conductance. Analysis of the energy level alignment obtained with DFT, Hartree-Fock, and GW reveals the importance of self-interaction corrections...
A Self-Consistent Fault Slip Model for the 2011 Tohoku Earthquake and Tsunami
Yamazaki, Yoshiki; Cheung, Kwok Fai; Lay, Thorne
2018-02-01
The unprecedented geophysical and hydrographic data sets from the 2011 Tohoku earthquake and tsunami have facilitated numerous modeling and inversion analyses for a wide range of dislocation models. Significant uncertainties remain in the slip distribution as well as the possible contribution of tsunami excitation from submarine slumping or anelastic wedge deformation. We seek a self-consistent model for the primary teleseismic and tsunami observations through an iterative approach that begins with downsampling of a finite fault model inverted from global seismic records. Direct adjustment of the fault displacement guided by high-resolution forward modeling of near-field tsunami waveform and runup measurements improves the features that are not satisfactorily accounted for by the seismic wave inversion. The results show acute sensitivity of the runup to impulsive tsunami waves generated by near-trench slip. The adjusted finite fault model is able to reproduce the DART records across the Pacific Ocean in forward modeling of the far-field tsunami as well as the global seismic records through a finer-scale subfault moment- and rake-constrained inversion, thereby validating its ability to account for the tsunami and teleseismic observations without requiring an exotic source. The upsampled final model gives reasonably good fits to onshore and offshore geodetic observations albeit early after-slip effects and wedge faulting that cannot be reliably accounted for. The large predicted slip of over 20 m at shallow depth extending northward to 39.7°N indicates extensive rerupture and reduced seismic hazard of the 1896 tsunami earthquake zone, as inferred to varying extents by several recent joint and tsunami-only inversions.
Self-consistent modeling of radio-frequency plasma generation in stellarators
Energy Technology Data Exchange (ETDEWEB)
Moiseenko, V. E., E-mail: moiseenk@ipp.kharkov.ua; Stadnik, Yu. S., E-mail: stadnikys@kipt.kharkov.ua [National Academy of Sciences of Ukraine, National Science Center Kharkov Institute of Physics and Technology (Ukraine); Lysoivan, A. I., E-mail: a.lyssoivan@fz-juelich.de [Royal Military Academy, EURATOM-Belgian State Association, Laboratory for Plasma Physics (Belgium); Korovin, V. B. [National Academy of Sciences of Ukraine, National Science Center Kharkov Institute of Physics and Technology (Ukraine)
2013-11-15
A self-consistent model of radio-frequency (RF) plasma generation in stellarators in the ion cyclotron frequency range is described. The model includes equations for the particle and energy balance and boundary conditions for Maxwell’s equations. The equation of charged particle balance takes into account the influx of particles due to ionization and their loss via diffusion and convection. The equation of electron energy balance takes into account the RF heating power source, as well as energy losses due to the excitation and electron-impact ionization of gas atoms, energy exchange via Coulomb collisions, and plasma heat conduction. The deposited RF power is calculated by solving the boundary problem for Maxwell’s equations. When describing the dissipation of the energy of the RF field, collisional absorption and Landau damping are taken into account. At each time step, Maxwell’s equations are solved for the current profiles of the plasma density and plasma temperature. The calculations are performed for a cylindrical plasma. The plasma is assumed to be axisymmetric and homogeneous along the plasma column. The system of balance equations is solved using the Crank-Nicholson scheme. Maxwell’s equations are solved in a one-dimensional approximation by using the Fourier transformation along the azimuthal and longitudinal coordinates. Results of simulations of RF plasma generation in the Uragan-2M stellarator by using a frame antenna operating at frequencies lower than the ion cyclotron frequency are presented. The calculations show that the slow wave generated by the antenna is efficiently absorbed at the periphery of the plasma column, due to which only a small fraction of the input power reaches the confinement region. As a result, the temperature on the axis of the plasma column remains low, whereas at the periphery it is substantially higher. This leads to strong absorption of the RF field at the periphery via the Landau mechanism.
MultiSIMNRA: A computational tool for self-consistent ion beam analysis using SIMNRA
International Nuclear Information System (INIS)
Silva, T.F.; Rodrigues, C.L.; Mayer, M.; Moro, M.V.; Trindade, G.F.; Aguirre, F.R.; Added, N.; Rizzutto, M.A.; Tabacniks, M.H.
2016-01-01
Highlights: • MultiSIMNRA enables the self-consistent analysis of multiple ion beam techniques. • Self-consistent analysis enables unequivocal and reliable modeling of the sample. • Four different computational algorithms available for model optimizations. • Definition of constraints enables to include prior knowledge into the analysis. - Abstract: SIMNRA is widely adopted by the scientific community of ion beam analysis for the simulation and interpretation of nuclear scattering techniques for material characterization. Taking advantage of its recognized reliability and quality of the simulations, we developed a computer program that uses multiple parallel sessions of SIMNRA to perform self-consistent analysis of data obtained by different ion beam techniques or in different experimental conditions of a given sample. In this paper, we present a result using MultiSIMNRA for a self-consistent multi-elemental analysis of a thin film produced by magnetron sputtering. The results demonstrate the potentialities of the self-consistent analysis and its feasibility using MultiSIMNRA.
Dynamic polarizability of a complex atom in strong laser fields
International Nuclear Information System (INIS)
Rapoport, L.P.; Klinskikh, A.F.; Mordvinov, V.V.
1997-01-01
An asymptotic expansion of the dynamic polarizability of a complex atom in a strong circularly polarized light field is found for the case of high frequencies. The self-consistent approximation of the Hartree-Fock type for the ''atom+field'' system is developed, within the framework of which a numerical calculation of the dynamic polarizability of Ne, Kr, and Ar atoms in a strong radiation field is performed. The strong field effect is shown to manifest itself not only in a change of the energy spectrum and the character of behavior of the wave functions of atomic electrons, but also in a modification of the one-electron self-consistent potential for the atom in the field
The influence of thermodynamic self-consistency on the phase behaviour of symmetric binary mixtures
Scholl-Paschinger, E; Kahl, G
2004-01-01
We have investigated the phase behaviour of a symmetric binary mixture with particles interacting via hard-core Yukawa potentials. To calculate the thermodynamic properties we have used the mean spherical approximation (MSA), a conventional liquid state theory, and the closely related self-consistent Ornstein-Zernike approximation which is defined via an MSA-type closure relation, requiring, in addition, thermodynamic self-consistency between the compressibility and the energy-route. We investigate on a quantitative level the effect of the self-consistency requirement on the phase diagram and on the critical behaviour and confirm the existence of three archetypes of phase diagram, which originate from the competition between the first order liquid/vapour transition and the second order demixing transition.
Multiplicative renormalizability and self-consistent treatments of the Schwinger-Dyson equations
International Nuclear Information System (INIS)
Brown, N.; Dorey, N.
1989-11-01
Many approximations to the Schwinger-Dyson equations place constraints on the renormalization constants of a theory. The requirement that the solutions to the equations be multiplicatively renormalizable also places constraints on these constants. Demanding that these two sets of constraints be compatible is an important test of the self-consistency of the approximations made. We illustrate this idea by considering the equation for the fermion propagator in massless quenched quantum electrodynamics, (QED), checking the consistency of various approximations. In particular, we show that the much used 'ladder' approximation is self-consistent, provided that the coupling constant is renormalized in a particular way. We also propose another approximation which satisfies this self-consistency test, but requires that the coupling be unrenormalized, as should be the case in the full quenched approximation. This new approximation admits an exact solution, which also satisfies the renormalization group equation for the quenched approximation. (author)
Two new integrable couplings of the soliton hierarchies with self-consistent sources
International Nuclear Information System (INIS)
Tie-Cheng, Xia
2010-01-01
A kind of integrable coupling of soliton equations hierarchy with self-consistent sources associated with s-tilde l(4) has been presented (Yu F J and Li L 2009 Appl. Math. Comput. 207 171; Yu F J 2008 Phys. Lett. A 372 6613). Based on this method, we construct two integrable couplings of the soliton hierarchy with self-consistent sources by using the loop algebra s-tilde l(4). In this paper, we also point out that there are some errors in these references and we have corrected these errors and set up new formula. The method can be generalized to other soliton hierarchy with self-consistent sources. (general)
Thermodynamically self-consistent integral equations and the structure of liquid metals
International Nuclear Information System (INIS)
Pastore, G.; Kahl, G.
1987-01-01
We discuss the application of the new thermodynamically self-consistent integral equations for the determination of the structural properties of liquid metals. We present a detailed comparison of the structure (S(q) and g(r)) for models of liquid alkali metals as obtained from two thermodynamically self-consistent integral equations and some published exact computer simulation results; the range of states extends from the triple point to the expanded metal. The theories which only impose thermodynamic self-consistency without any fitting of external data show an excellent agreement with the simulation results, thus demonstrating that this new type of integral equation is definitely superior to the conventional ones (hypernetted chain, Percus-Yevick, mean spherical approximation, etc). (author)
International Nuclear Information System (INIS)
Mason, R.J.
1982-01-01
The ANTHEM code for the study of CO 2 -laser-generated transport is outlined. ANTHEM treats the background plasma as coupled Eulerian thermal and ion fluids, and the suprathermal electrons as either a third fluid or a body of evolving collisional PIC particles. The electrons scatter off the ions; the suprathermals drag against the thermal background. Self-consistent E- and B-fields are computed by the Implicit Moment Method. The current status of the code is described. Typical output from ANTHEM is discussed with special application to Augmented-Return-Current CO 2 -laser-driven targets
International Nuclear Information System (INIS)
Pyatov, N.I.; Salamov, D.I.; Fayans, S.A.
1981-01-01
The properties of discrete and resonance isobaric 0 + states of nuclei are studied within the framework of a self-consistent approach. The equations for the charge-exchange effective field are solved in the coordinate representation taking the one-particle continuum into account exactly. Microscopic estimates of the analog-state energies and the matrix elements, transition densities, and strength functions of the isospin-allowed and forbidden Fermi transitions are obtained together with the values of the isospin admixtures in the ground states of the parent nuclei and their analogs. The escape widths of the isobaric resonances are also discussed
Synthesis of arbitrary Fock states via conditional measurement on beam splitters
International Nuclear Information System (INIS)
Escher, B.M.; Baseia, B.; Avelar, A.T.
2005-01-01
In a previous work [Opt. Commun. 138, 71 (1997)] a scheme was proposed to create traveling fields in the Fock state |2 J >. Here we show how to extend this result to arbitrary Fock states. The procedure combines one-photon states impinging on a sequence of distinct beam splitters, each one associated with a (zero detection) single-photon photodetector, with optimization of the success probability to get the desired state. Advantages and disadvantages of this scheme are discussed
Self-consistent RPA based on a many-body vacuum
International Nuclear Information System (INIS)
Jemaï, M.; Schuck, P.
2011-01-01
Self-Consistent RPA is extended in a way so that it is compatible with a variational ansatz for the ground-state wave function as a fermionic many-body vacuum. Employing the usual equation-of-motion technique, we arrive at extended RPA equations of the Self-Consistent RPA structure. In principle the Pauli principle is, therefore, fully respected. However, the correlation functions entering the RPA matrix can only be obtained from a systematic expansion in powers of some combinations of RPA amplitudes. We demonstrate for a model case that this expansion may converge rapidly.
Self-consistent Bayesian analysis of space-time symmetry studies
International Nuclear Information System (INIS)
Davis, E.D.
1996-01-01
We introduce a Bayesian method for the analysis of epithermal neutron transmission data on space-time symmetries in which unique assignment of the prior is achieved by maximisation of the cross entropy and the imposition of a self-consistency criterion. Unlike the maximum likelihood method used in previous analyses of parity-violation data, our method is freed of an ad hoc cutoff parameter. Monte Carlo studies indicate that our self-consistent Bayesian analysis is superior to the maximum likelihood method when applied to the small data samples typical of symmetry studies. (orig.)
Self-consistent descriptions of vector mesons in hot matter reexamined
International Nuclear Information System (INIS)
Riek, Felix; Knoll, Joern
2010-01-01
Technical concepts are presented that improve the self-consistent treatment of vector mesons in a hot and dense medium. First applications concern an interacting gas of pions and ρ mesons. As an extension of earlier studies, we thereby include random-phase-approximation-type vertex corrections and further use dispersion relations to calculate the real part of the vector-meson self-energy. An improved projection method preserves the four transversality of the vector-meson polarization tensor throughout the self-consistent calculations, thereby keeping the scheme void of kinematical singularities.
Generation of static solutions of self-consistent system of Einstein-Maxwell equations
International Nuclear Information System (INIS)
Anchikov, A.M.; Daishev, R.A.
1988-01-01
The theorem, according to which the static solution of the self-consistent system of the Einstein-Maxwell equations is assigned to energy static solution of the Einstein equations with the arbitrary energy-momentum tensor in the right part, is proved. As a consequence of this theorem, the way of the generation of the static solutions of the self-consistent system of the Einstein-Maxwell equations with charged dust as a source of the vacuum solutions of the Einstein equations is shown
Self-consistent cluster theory for systems with off-diagonal disorder
International Nuclear Information System (INIS)
Kaplan, T.; Leath, P.L.; Gray, L.J.; Diehl, H.W.
1980-01-01
A self-consistent cluster theory for elementary excitations in systems with diagonal, off-diagonal, and environmental disorder is presented. The theory is developed in augmented space where the configurational average over the disorder is replaced by a ground-state matrix element in a translationally invariant system. The analyticity of the resulting approximate Green's function is proved. Numerical results for the self-consistent single-site and pair approximations are presented for the vibrational and electronic properties of disordered linear chains with diagonal, off-diagonal, and environmental disorder
Self-consistent study of local and nonlocal magnetoresistance in a YIG/Pt bilayer
Wang, Xi-guang; Zhou, Zhen-wei; Nie, Yao-zhuang; Xia, Qing-lin; Guo, Guang-hua
2018-03-01
We present a self-consistent study of the local spin Hall magnetoresistance (SMR) and nonlocal magnon-mediated magnetoresistance (MMR) in a heavy-metal/magnetic-insulator heterostructure at finite temperature. We find that the thermal fluctuation of magnetization significantly affects the SMR. It appears unidirectional with respect to the direction of electrical current (or magnetization). The unidirectionality of SMR originates from the asymmetry of creation or annihilation of thermal magnons induced by the spin Hall torque. Also, a self-consistent model can well describe the features of MMR.
Multi-component nuclear energy system to meet requirement of self-consistency
International Nuclear Information System (INIS)
Saito, Masaki; Artisyuk, Vladimir; Shmelev, Anotolii; Korovin, Yorii
2000-01-01
Environmental harmonization of nuclear energy technology is considered as an absolutely necessary condition in its future successful development for peaceful use. Establishment of Self-Consistent Nuclear Energy System, that simultaneously meets four requirements - energy production, fuel production, burning of radionuclides and safety, strongly relies on the neutron excess generation. Implementation of external non-fission based neutron sources into fission energy system would open the possibility of approaching Multicomponent Self-Consistent Nuclear Energy System with unlimited fuel resources, zero radioactivity release and high protection against uncontrolled proliferation of nuclear materials. (author)
Self-consistent Green’s-function technique for surfaces and interfaces
DEFF Research Database (Denmark)
Skriver, Hans Lomholt; Rosengaard, N. M.
1991-01-01
We have implemented an efficient self-consistent Green’s-function technique for calculating ground-state properties of surfaces and interfaces, based on the linear-muffin-tin-orbitals method within the tight-binding representation. In this approach the interlayer interaction is extremely short...... ranged, and only a few layers close to the interface need be treated self-consistently via a Dyson equation. For semi-infinite jellium, the technique gives work functions and surface energies that are in excellent agreement with earlier calculations. For the bcc(110) surface of the alkali metals, we find...
International Nuclear Information System (INIS)
Brack, M.
1981-01-01
Strutinsky's shell-correction method is investigated in the framework of the microscopial Hartree-Fock-Bogoliubov method at finite temperature HFBT. Applying the Strutinsky energy averaging consistently to the normal and abnormal density matrices and to the entropy, we define a self-consistently average HFBT system as the solution of a variational problem. From the latter we derive the generalized Strutinsky energy theorem and the explicit expressions for the shell correction of a statistically excited system of BCS quasiparticles. Using numerical results of HF calculations, we demonstrate the convergence of the Strutinsky expansion and estimate the validity of the partical shell-correction approach. We also discuss the close connections of the Strutinsky energy averaging with semiclassical expansions and their usefulness for solving the average nuclear self-consistency problem. In particular we argue that the Hohenberg-Kohn theorem should hold for the averaged HFBT system and we thus provide a justification of the use of semiclassical density functionals. (orig.)
Self-consistent Ginzburg-Landau theory for transport currents in superconductors
DEFF Research Database (Denmark)
Ögren, Magnus; Sørensen, Mads Peter; Pedersen, Niels Falsig
2012-01-01
We elaborate on boundary conditions for Ginzburg-Landau (GL) theory in the case of external currents. We implement a self-consistent theory within the finite element method (FEM) and present numerical results for a two-dimensional rectangular geometry. We emphasize that our approach can in princi...... in principle also be used for general geometries in three-dimensional superconductors....
Total energy calculation of perovskite, BaTiO3, by self-consistent
Indian Academy of Sciences (India)
Unknown
rgy, lattice constant, density of states, band structure etc using self-consistent tight binding method. ... share the paraelectric simple-cubic perovskite structure .... of neighbouring ions. In order to find the ground state, we solve the variation problem, minimizing Etot with respect to the coefficients, .*,λµ ic. The final equation is.
Dresselhaus, Thomas; Neugebauer, Johannes; Knecht, Stefan; Keller, Sebastian; Ma, Yingjin; Reiher, Markus
2015-01-28
We present the first implementation of a density matrix renormalization group algorithm embedded in an environment described by density functional theory. The frozen density embedding scheme is used with a freeze-and-thaw strategy for a self-consistent polarization of the orbital-optimized wavefunction and the environmental densities with respect to each other.
Conservation laws and self-consistent sources for a super-CKdV equation hierarchy
International Nuclear Information System (INIS)
Li Li
2011-01-01
From the super-matrix Lie algebras, we consider a super-extension of the CKdV equation hierarchy in the present Letter, and propose the super-CKdV hierarchy with self-consistent sources. Furthermore, we establish the infinitely many conservation laws for the integrable super-CKdV hierarchy.
Integrating the Toda Lattice with Self-Consistent Source via Inverse Scattering Method
International Nuclear Information System (INIS)
Urazboev, Gayrat
2012-01-01
In this work, there is shown that the solutions of Toda lattice with self-consistent source can be found by the inverse scattering method for the discrete Sturm-Liuville operator. For the considered problem the one-soliton solution is obtained.
International Nuclear Information System (INIS)
Kaplan, T.; Gray, L.J.
1984-01-01
The self-consistent approximation of Kaplan, Leath, Gray, and Diehl is applied to models for substitutional random alloys with muffin-tin potentials. The particular advantage of this approximation is that, in addition to including cluster scattering, the muffin-tin potentials in the alloy can depend on the occupation of the surrounding sites (i.e., environmental disorder is included)
Nonstatic, self-consistent πN t matrix in nuclear matter
International Nuclear Information System (INIS)
Van Orden, J.W.
1984-01-01
In a recent paper, a calculation of the self-consistent πN t matrix in nuclear matter was presented. In this calculation the driving term of the self-consistent equation was chosen to be a static approximation to the free πN t matrix. In the present work, the earlier calculation is extended by using a nonstatic, fully-off-shell free πN t matrix as a starting point. Right-hand pole and cut contributions to the P-wave πN amplitudes are derived using a Low expansion and include effects due to recoil of the interacting πN system as well as the transformation from the πN c.m. frame to the nuclear rest frame. The self-consistent t-matrix equation is rewritten as two integral equations which modify the pole and cut contributions to the t matrix separately. The self-consistent πN t matrix is calculated in nuclear matter and a nonlocal optical potential is constructed from it. The resonant contribution to the optical potential is found to be broadened by 20% to 50% depending on pion momentum and is shifted upward in energy by approximately 10 MeV in comparison to the first-order optical potential. Modifications to the nucleon pole contribution are found to be negligible
A new self-consistent model for thermodynamics of binary solutions
Czech Academy of Sciences Publication Activity Database
Svoboda, Jiří; Shan, Y. V.; Fischer, F. D.
2015-01-01
Roč. 108, NOV (2015), s. 27-30 ISSN 1359-6462 R&D Projects: GA ČR(CZ) GA14-24252S Institutional support: RVO:68081723 Keywords : Thermodynamics * Analytical methods * CALPHAD * Phase diagram * Self-consistent model Subject RIV: BJ - Thermodynamics Impact factor: 3.305, year: 2015
Spontaneous symmetry breaking and self-consistent equations for the free-energy
International Nuclear Information System (INIS)
Lovesey, S.W.
1980-03-01
A variational procedure for the free-energy is used to derive self-consistent equations that allow for spontaneous symmetry breaking. For an N-component phi 4 -model the equations are identical to those obtained by summing all loops to order 1/N. (author)
Pressure variation of the valence band width in Ge: A self-consistent GW study
DEFF Research Database (Denmark)
Modak, Paritosh; Svane, Axel; Christensen, Niels Egede
2009-01-01
. In the present work we report results of quasiparticle self-consistent GW (QSGW) band calculations for diamond- as well as β-tin-type Ge under pressure. For both phases we find that the band width increases with pressure. For β-tin Ge this agrees with experiment and density-functional theory, but for diamond Ge...
International Nuclear Information System (INIS)
Mookerjee, A.; Chaudhry, V.
1980-09-01
Using the chemical pseudopotential approach of Anderson and Bullett we have generated from first principles pseudo-Hamiltonians for heteropolar alloys. The one-electron density of states has been generated for Gasub(x)Insub(1-x)As using a self-consistent cluster CPA introduced earlier by one of us. Off-diagonal disorder has also been incorporated. (author)
Self-consistent calculation of steady-state creep and growth in textured zirconium
International Nuclear Information System (INIS)
Tome, C.N.; So, C.B.; Woo, C.H.
1993-01-01
Irradiation creep and growth in zirconium alloys result in anisotropic dimensional changes relative to the crystallographic axis in each individual grain. Several methods have been attempted to model such dimensional changes, taking into account the development of intergranular stresses. In this paper, we compare the predictions of several such models, namely the upper-bound, the lower-bound, the isotropic K* self-consistent (analytical) and the fully self-consistent (numerical) models. For given single-crystal creep compliances and growth factors, the polycrystal compliances predicted by the upper- and lower-bound models are unreliable. The predictions of the two self-consistent approaches are usually similar. The analytical isotropic K* approach is simple to implement and can be used to estimate the creep and growth rates of the polycrystal in many cases. The numerical fully self-consistent approach should be used when an accurate prediction of polycrystal creep is required, particularly for the important case of a closed-end internally pressurized tube. In most cases, the variations in grain shape introduce only minor corrections to the behaviour of polycrystalline materials. (author)
Renormalization of self-consistent Schwinger-Dyson equations at finite temperature
International Nuclear Information System (INIS)
Hees, H. van; Knoll, J.
2002-01-01
We show that Dyson resummation schemes based on Baym's Φ-derivable approximations can be renormalized with counter term structures solely defined on the vacuum level. First applications to the self-consistent solution of the sunset self-energy in φ 4 -theory are presented. (orig.)
Self-consistency condition and high-density virial theorem in relativistic many-particle systems
International Nuclear Information System (INIS)
Kalman, G.; Canuto, V.; Datta, B.
1976-01-01
In order for the thermodynamic and kinetic definitions of the chemical potential and the pressure to lead to identical results a nontrivial self-consistency criterion has to be satisfied. This, in turn, leads to a virial-like theorem in the high-density limit
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.
Conservation laws and self-consistent sources for a super-CKdV equation hierarchy
Energy Technology Data Exchange (ETDEWEB)
Li Li, E-mail: li07099@163.co [College of Maths and Systematic Science, Shenyang Normal University, Shenyang 110034 (China)
2011-03-14
From the super-matrix Lie algebras, we consider a super-extension of the CKdV equation hierarchy in the present Letter, and propose the super-CKdV hierarchy with self-consistent sources. Furthermore, we establish the infinitely many conservation laws for the integrable super-CKdV hierarchy.
Self-consistency constraints on turbulent magnetic transport and relaxation in collisionless plasma
International Nuclear Information System (INIS)
Terry, P.W.; Diamond, P.H.; Hahm, T.S.
1985-10-01
Novel constraints on collisionless relaxation and transport in drift-Alfven turbulence are reported. These constraints arise due to the consideration of mode coupling and incoherent fluctuations and the proper application of self-consistency conditions. The result that electrostatic fluctuations alone regulate transport in drift-Alfven turbulence follows directly. Quasilinear transport predictions are discussed in light of these constraints
International Nuclear Information System (INIS)
Cioslowski, J.
1988-01-01
The Aitken (three-point) extrapolation is one of the most popular convergence accelerators in the SCF calculations. The conditions that guarantee the Aitken extrapolation to bring about an unconditional convergence in the SCF process are examined. Classification of the SCF divergences is presented and it is shown that the extrapolation can be expected to work properly only in the case of oscillatory divergence
International Nuclear Information System (INIS)
Miranda, O.G.; Pena-Garay, C.; Valle, J.W.F.; Rashba, T.I.; Semikoz, V.B.
2001-01-01
The analysis of the resonant spin-flavour (RSF) solutions to the solar neutrino problem in the framework of the simplest analytical solutions to the solar magnetohydrodynamics (MHD) equations is presented. We performed the global fit of the recent solar neutrino data, including event rates as well as zenith angle distributions and recoil electron spectra induced by solar neutrino interactions in Superkamiokande. We compare quantitatively our simplest MHD-RSF fit with vacuum oscillation (VAC) and MSW-type (SMA, LMA and LOW) solutions to the solar neutrino problem using a common well-calibrated theoretical calculation and fit procedure and find MHD-RSF fit to be somewhat better than those obtained for the favored neutrino oscillation solutions. We made the predictions for future experiments (e.g., SNO) to disentangle the MHD-RSF scenario from other scenarios
PRIAM: A self consistent finite element code for particle simulation in electromagnetic fields
International Nuclear Information System (INIS)
Le Meur, G.; Touze, F.
1990-06-01
A 2 1/2 dimensional, relativistic particle simulation code is described. A short review of the used mixed finite element method is given. The treatment of the driving terms (charge and current densities), initial, boundary conditions are exposed. Graphical results are shown
Self-consistent stationary MHD shear flows in the solar atmosphere as electric field generators
Czech Academy of Sciences Publication Activity Database
Nickeler, Dieter Horst; Karlický, Marian; Wiegelmann, T.; Kraus, Michaela
2014-01-01
Roč. 569, September (2014), A44/1-A44/10 ISSN 0004-6361 R&D Projects: GA ČR GA13-24782S; GA ČR GAP209/12/0103 Institutional support: RVO:67985815 Keywords : magnetohydrodynamics * Sum : flares * Sun : corona Subject RIV: BN - Astronomy, Celestial Mechanics, Astrophysics Impact factor: 4.378, year: 2014
Sprakel, J.H.B.; Besseling, N.A.M.; Cohen Stuart, M.A.; Leermakers, F.A.M.
2008-01-01
We introduce a simple thermodynamic argument for capillary adhesion forces, for various geometries, in the limit of saturation of the bulk phase. For one specific geometry (i.e., the sphere¿plate geometry such as that found in the colloidal probe AFM technique), we provide evidence of the validity
DEFF Research Database (Denmark)
Gavnholt, Jeppe; Olsen, Thomas; Engelund, Mads
2008-01-01
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...... be estimated, which is not possible in traditional Delta SCF because of very delocalized Kohn-Sham orbitals. The method is applied to N2, CO, and NO adsorbed on different metallic surfaces and compared to ordinary Delta SCF without our modification, spatially constrained DFT, and inverse...
Self-consistent-field calculations of atoms and ions using a modified local-density approximation
International Nuclear Information System (INIS)
Liberman, D.A.; Albritton, J.R.; Wilson, B.G.; Alley, W.E.
1994-01-01
Local-density-approximation calculations of atomic structure are useful for the description of atoms and ions in plasmas. The large number of different atomic configurations that exist in typical plasmas leads one to consider the expression of total energies in terms of a Taylor series in the orbital occupation numbers. Two schemes for computing the second derivative Taylor-series coefficients are given; the second, and better one, uses the linear response method developed by Zangwill and Soven [Phys. Rev. A 21, 1561 (1980)] for the calculation of optical response in atoms. A defect in the local-density approximation causes some second derivatives involving Rydberg orbitals to be infinite. This is corrected by using a modified local-density approximation that had previously been proposed [Phys. Rev. B 2, 244 (1970)
GRACE L1b inversion through a self-consistent modified radial basis function approach
Yang, Fan; Kusche, Juergen; Rietbroek, Roelof; Eicker, Annette
2016-04-01
Implementing a regional geopotential representation such as mascons or, more general, RBFs (radial basis functions) has been widely accepted as an efficient and flexible approach to recover the gravity field from GRACE (Gravity Recovery and Climate Experiment), especially at higher latitude region like Greenland. This is since RBFs allow for regionally specific regularizations over areas which have sufficient and dense GRACE observations. Although existing RBF solutions show a better resolution than classical spherical harmonic solutions, the applied regularizations cause spatial leakage which should be carefully dealt with. It has been shown that leakage is a main error source which leads to an evident underestimation of yearly trend of ice-melting over Greenland. Unlike some popular post-processing techniques to mitigate leakage signals, this study, for the first time, attempts to reduce the leakage directly in the GRACE L1b inversion by constructing an innovative modified (MRBF) basis in place of the standard RBFs to retrieve a more realistic temporal gravity signal along the coastline. Our point of departure is that the surface mass loading associated with standard RBF is smooth but disregards physical consistency between continental mass and passive ocean response. In this contribution, based on earlier work by Clarke et al.(2007), a physically self-consistent MRBF representation is constructed from standard RBFs, with the help of the sea level equation: for a given standard RBF basis, the corresponding MRBF basis is first obtained by keeping the surface load over the continent unchanged, but imposing global mass conservation and equilibrium response of the oceans. Then, the updated set of MRBFs as well as standard RBFs are individually employed as the basis function to determine the temporal gravity field from GRACE L1b data. In this way, in the MRBF GRACE solution, the passive (e.g. ice melting and land hydrology response) sea level is automatically
Directory of Open Access Journals (Sweden)
Ronald C. Davidson
2004-02-01
Full Text Available This paper describes a self-consistent kinetic model for the longitudinal dynamics of a long, coasting beam propagating in straight (linear geometry in the z direction in the smooth-focusing approximation. Starting with the three-dimensional Vlasov-Maxwell equations, and integrating over the phase-space (x_{⊥},p_{⊥} transverse to beam propagation, a closed system of equations is obtained for the nonlinear evolution of the longitudinal distribution function F_{b}(z,p_{z},t and average axial electric field ⟨E_{z}^{s}⟩(z,t. The primary assumptions in the present analysis are that the dependence on axial momentum p_{z} of the distribution function f_{b}(x,p,t is factorable, and that the transverse beam dynamics remains relatively quiescent (absence of transverse instability or beam mismatch. The analysis is carried out correct to order k_{z}^{2}r_{w}^{2} assuming slow axial spatial variations with k_{z}^{2}r_{w}^{2}≪1, where k_{z}∼∂/∂z is the inverse length scale of axial variation in the line density λ_{b}(z,t=∫dp_{z}F_{b}(z,p_{z},t, and r_{w} is the radius of the conducting wall (assumed perfectly conducting. A closed expression for the average longitudinal electric field ⟨E_{z}^{s}⟩(z,t in terms of geometric factors, the line density λ_{b}, and its derivatives ∂λ_{b}/∂z,… is obtained for the class of bell-shaped density profiles n_{b}(r,z,t=(λ_{b}/πr_{b}^{2}f(r/r_{b}, where the shape function f(r/r_{b} has the form specified by f(r/r_{b}=(n+1(1-r^{2}/r_{b}^{2}^{n} for 0≤r
Quantum Computing in Fock Space Systems
Berezin, Alexander A.
1997-04-01
Fock space system (FSS) has unfixed number (N) of particles and/or degrees of freedom. In quantum computing (QC) main requirement is sustainability of coherent Q-superpositions. This normally favoured by low noise environment. High excitation/high temperature (T) limit is hence discarded as unfeasible for QC. Conversely, if N is itself a quantized variable, the dimensionality of Hilbert basis for qubits may increase faster (say, N-exponentially) than thermal noise (likely, in powers of N and T). Hence coherency may win over T-randomization. For this type of QC speed (S) of factorization of long integers (with D digits) may increase with D (for 'ordinary' QC speed polynomially decreases with D). This (apparent) paradox rests on non-monotonic bijectivity (cf. Georg Cantor's diagonal counting of rational numbers). This brings entire aleph-null structurality ("Babylonian Library" of infinite informational content of integer field) to superposition determining state of quantum analogue of Turing machine head. Structure of integer infinititude (e.g. distribution of primes) results in direct "Platonic pressure" resembling semi-virtual Casimir efect (presure of cut-off vibrational modes). This "effect", the embodiment of Pythagorean "Number is everything", renders Godelian barrier arbitrary thin and hence FSS-based QC can in principle be unlimitedly efficient (e.g. D/S may tend to zero when D tends to infinity).
Heald, C.R.; Stolnik, S.; Matteis, De C.; Garnett, M.C.; Illum, L.; Davis, S.S.; Leermakers, F.A.M.
2003-01-01
Self-consistent field (SCF) modelling studies can be used to predict the properties of poly(lactic acid):poly(ethyleneoxide) (PLA:PEG) nanoparticles using the theory developed by Scheutjens and Fleer. Good agreement in the results between experimental and modelled data has been observed previously
Influence of left right asymmetry degrees of freedom in self-consistent calculation of 20Ne
International Nuclear Information System (INIS)
Marcos, S.; Flocard, H.; Heenen, P.H.
1983-06-01
Within a constrained Hartree-Fock calculation we investigate the effects of left right asymmetric degrees of freedom associated with the channel 16 O + 4 He 20 Ne. We find a large softness of 20 Ne against octupole deformation. The optimal solution after restoration of the parity by means of a projection shows a pronouned 16 O + 4 He clustering. A generator coordinate calculation along the collective path confirms this conclusion. Once center of mass motion effects are taken into account a good agreement with experiment is found
International Nuclear Information System (INIS)
Kaganovich, Igor D.; Polomarov, Oleg V.; Theodosiou, Constantine E.
2004-01-01
In low-pressure discharges, where the electron mean free path is larger or comparable with the discharge length, the electron dynamics is essentially nonlocal. Moreover, the electron energy distribution function (EEDF) deviates considerably from a Maxwellian. Therefore, an accurate kinetic description of the low-pressure discharges requires knowledge of the nonlocal conductivity operator and calculation of the non-Maxwellian EEDF. The previous treatments made use of simplifying assumptions: a uniform density profile and a Maxwellian EEDF. In the present study a self-consistent system of equations for the kinetic description of nonlocal, nonuniform, nearly collisionless plasmas of low-pressure discharges is reported. It consists of the nonlocal conductivity operator and the averaged kinetic equation for calculation of the non-Maxwellian EEDF. This system was applied to the calculation of collisionless heating in capacitively and inductively coupled plasmas. In particular, the importance of accounting for the nonuniform plasma density profile for computing the current density profile and the EEDF is demonstrated. The enhancement of collisionless heating due to the bounce resonance between the electron motion in the potential well and the external radio-frequency electric field is investigated. It is shown that a nonlinear and self-consistent treatment is necessary for the correct description of collisionless heating
International Nuclear Information System (INIS)
Jameson, R.A.
1994-01-01
Beam halos are formed via self-consistent motion of the beam particles. Interactions of single particles with time-varying density distributions of other particles are a major source of halo. Aspects of these interactions are studied for an initially equilibrium distribution in a radial, linear, continuous focusing system. When there is a mismatch, it is shown that in the self-consistent system, there is a threshold in space-charge and mismatch, above which a halo is formed that extends to ∼1.5 times the initial maximum mismatch radius. Tools are sought for characterizing the halo dynamics. Testing the particles against the width of the mismatch driving resonance is useful for finding a conservative estimate of the threshold. The exit, entering and transition times, and the time evolution of the halo, are also explored using this technique. Extension to higher dimensions is briefly discussed
Self-consistent theory of hadron-nucleus scattering. Application to pion physics
International Nuclear Information System (INIS)
Johnson, M.B.
1980-01-01
The requirement of using self-consistent amplitudes to evaluate microscopically the scattering of strongly interacting particles from nuclei is developed. Application of the idea to a simple model of pion-nucleus scattering is made. Numerical results indicate that the expansion of the optical potential converges when evaluated in terms of fully self-consistent quantities. A comparison of the results to a recent determination of the spreading interaction in the phenomenological isobar-hole model shows that the theory accounts for the sign and magnitude of the real and imaginary part of the spreading interaction with no adjusted parameters. The self-consistnt theory has a strong density dependence, and the consequences of this for pion-nucleus scattering are discussed. 18 figures, 1 table
Self-consistent model calculations of the ordered S-matrix and the cylinder correction
International Nuclear Information System (INIS)
Millan, J.
1977-11-01
The multiperipheral ordered bootstrap of Rosenzweig and Veneziano is studied by using dual triple Regge couplings exhibiting the required threshold behavior. In the interval -0.5 less than or equal to t less than or equal to 0.8 GeV 2 self-consistent reggeon couplings and propagators are obtained for values of Regge slopes and intercepts consistent with the physical values for the leading natural-parity Regge trajectories. Cylinder effects on planar pole positions and couplings are calculated. By use of an unsymmetrical planar π--rho reggeon loop model, self-consistent solutions are obtained for the unnatural-parity mesons in the interval -0.5 less than or equal to t less than or equal to 0.6 GeV 2 . The effects of other Regge poles being neglected, the model gives a value of the π--eta splitting consistent with experiment. 24 figures, 1 table, 25 references
Self-consistent simulation studies of periodically focused intense charged-particle beams
International Nuclear Information System (INIS)
Chen, C.; Jameson, R.A.
1995-01-01
A self-consistent two-dimensional model is used to investigate intense charged-particle beam propagation through a periodic solenoidal focusing channel, particularly in the regime in which there is a mismatch between the beam and the focusing channel. The present self-consistent studies confirm that mismatched beams exhibit nonlinear resonances and chaotic behavior in the envelope evolution, as predicted by an earlier envelope analysis [C. Chen and R. C. Davidson, Phys. Rev. Lett. 72, 2195 (1994)]. Transient effects due to emittance growth are studied, and halo formation is investigated. The halo size is estimated. The halo characteristics for a periodic focusing channel are found to be qualitatively the same as those for a uniform focusing channel. A threshold condition is obtained numerically for halo formation in mismatched beams in a uniform focusing channel, which indicates that relative envelope mismatch must be kept well below 20% to prevent space-charge-dominated beams from developing halos
Self-consistent hole motion and spin excitations in a quantum antiferromagnet
International Nuclear Information System (INIS)
Su, Z.B.; Yu, L.; Li, Y.M.; Lai, W.Y.
1989-12-01
A new quantum Bogoliubov-de Gennes (BdeG) formalism is developed to study the self-consistent motion of holes and spin excitations in a quantum antiferromagnet within the generalized t-J model. On the one hand, the effects of local distortion of spin configurations and the renormalization of the hole motion due to virtual excitations of the distorted spin background are treated on an equal footing to obtain the hole wave function and its spectrum, as well as the effective mass for a propagating hole. On the other hand, the change of the spin excitation spectrum and the spin correlations due to the presence of dynamical holes are studied within the same adiabatic approximation. The stability of the hole states with respect to such changes justifies the self-consistency of the proposed formalism. (author). 25 refs, 6 figs, 1 tab
International Nuclear Information System (INIS)
Gunzig, E.; Nardone, P.
1984-01-01
We present a perturbative approach to the equations controlling the behavior of the recently proposed self-consistent, causal, singularity-free cosmologies. This approach sheds a new light on the threshold mass which governs both the (in)stability of empty Minkowski space and the existence of these cosmologies. An unexpected fact arises at the lower order of this perturbative scheme: the mass of the massive (scalar) field coupled non-minimally to gravitation is completely absorbed in a rescaling of the gravitational constant. The latter becomes negative, thereby causing an effective anti-gravitational interaction when the corresponding mass exceeds the minkowskian instability threshold. Moreover, the source of this effective antigravitational interaction is the usual scalar trace anomaly associated with the residual massless part of the matter field. (orig.)
Self-consistent quasi-particle RPA for the description of superfluid Fermi systems
Rahbi, A; Chanfray, G; Schuck, P
2002-01-01
Self-Consistent Quasi-Particle RPA (SCQRPA) is for the first time applied to a more level pairing case. Various filling situation and values for the coupling constant are considered. Very encouraging results in comparison with the exact solution of the model are obtaining. The nature of the low lying mode in SCQRPA is identified. The strong reduction of the number fluctuation in SCQRPA vs BCS is pointed out. The transition from superfluidity to the normal fluid case is carefully investigated.
Self-consistent gyrokinetic modeling of neoclassical and turbulent impurity transport
Estève , D. ,; Sarazin , Y.; Garbet , X.; Grandgirard , V.; Breton , S. ,; Donnel , P. ,; Asahi , Y. ,; Bourdelle , C.; Dif-Pradalier , G; Ehrlacher , C.; Emeriau , C.; Ghendrih , Ph; Gillot , C.; Latu , G.; Passeron , C.
2018-01-01
International audience; Trace impurity transport is studied with the flux-driven gyrokinetic GYSELA code [V. Grandgirard et al., Comp. Phys. Commun. 207, 35 (2016)]. A reduced and linearized multi-species collision operator has been recently implemented, so that both neoclassical and turbulent transport channels can be treated self-consistently on an equal footing. In the Pfirsch-Schlüter regime likely relevant for tungsten, the standard expression of the neoclassical impurity flux is shown t...
Self-consistent electronic structure of a model stage-1 graphite acceptor intercalate
International Nuclear Information System (INIS)
Campagnoli, G.; Tosatti, E.
1981-04-01
A simple but self-consistent LCAO scheme is used to study the π-electronic structure of an idealized stage-1 ordered graphite acceptor intercalate, modeled approximately on C 8 AsF 5 . The resulting non-uniform charge population within the carbon plane, band structure, optical and energy loss properties are discussed and compared with available spectroscopic evidence. The calculated total energy is used to estimate migration energy barriers, and the intercalate vibration mode frequency. (author)
Calculating beta decay in the deformed self-consistent quasiparticle random phase approximation
Energy Technology Data Exchange (ETDEWEB)
Engel, Jonathan, E-mail: engelj@physics.unc.edu [Department of Physics and Astronomy, University of North Carolina, Chapel Hill, NC 27599-3255 (United States); Mustonen, M. T., E-mail: mika.mustonen@yale.edu [Department of Physics and Astronomy, University of North Carolina, Chapel Hill, NC 27599-3255 (United States); Center for Theoretical Physics, Sloane Physics Laboratory, Yale University, New Haven, CT 06052 (United States)
2016-06-21
We discuss a recent global calculation of beta-decay rates in the self-consistent Skyrme quasiparticle random phase approximation (QRPA), with axially symmetric nuclear deformation treated explicitly. The calculation makes makes use of the finite-amplitude method, first proposed by Nakatsukasa and collaborators, to reduce computation time. The results are comparable in quality to those of several other global QRPA calculations. The QRPA may have reached the limit of its accuracy.
Link between self-consistent pressure profiles and electron internal transport barriers in tokamaks
Energy Technology Data Exchange (ETDEWEB)
Razumova, K A [Nuclear Fusion Institute, RRC ' Kurchatov Institute' , 123182 Moscow (Russian Federation); Andreev, V F [Nuclear Fusion Institute, RRC ' Kurchatov Institute' , 123182 Moscow (Russian Federation); Donne, A J H [FOM-Institute for Plasma Physics Rijnhuizen, Association EURATOM-FOM, partner in the Trilateral Euregio Cluster, PO Box 1207, 3430 BE Nieuwegein (Netherlands); Hogeweij, G M D [FOM-Institute for Plasma Physics Rijnhuizen, Association EURATOM-FOM, partner in the Trilateral Euregio Cluster, PO Box 1207, 3430 BE Nieuwegein (Netherlands); Lysenko, S E [Nuclear Fusion Institute, RRC ' Kurchatov Institute' , 123182 Moscow (Russian Federation); Shelukhin, D A [Nuclear Fusion Institute, RRC ' Kurchatov Institute' , 123182 Moscow (Russian Federation); Spakman, G W [FOM-Institute for Plasma Physics Rijnhuizen, Association EURATOM-FOM, partner in the Trilateral Euregio Cluster, PO Box 1207, 3430 BE Nieuwegein (Netherlands); Vershkov, V A [Nuclear Fusion Institute, RRC ' Kurchatov Institute' , 123182 Moscow (Russian Federation); Zhuravlev, V A [Nuclear Fusion Institute, RRC ' Kurchatov Institute' , 123182 Moscow (Russian Federation)
2006-09-15
Tokamak plasmas have a tendency to self-organization: the plasma pressure profiles obtained in different operational regimes and even in various tokamaks may be represented by a single typical curve, called the self-consistent pressure profile. About a decade ago local zones with enhanced confinement were discovered in tokamak plasmas. These zones are referred to as internal transport barriers (ITBs) and they can act on the electron and/or ion fluid. Here the pressure gradients can largely exceed the gradients dictated by profile consistency. So the existence of ITBs seems to be in contradiction with the self-consistent pressure profiles (this is also often referred to as profile resilience or profile stiffness). In this paper we will discuss the interplay between profile consistency and ITBs. A summary of the cumulative information obtained from T-10, RTP and TEXTOR is given, and a coherent explanation of the main features of the observed phenomena is suggested. Both phenomena, the self-consistent profile and ITB, are connected with the density of rational magnetic surfaces, where the turbulent cells are situated. The distance between these cells determines the level of their interaction, and therefore the level of the turbulent transport. This process regulates the plasma pressure profile. If the distance is wide, the turbulent flux may be diminished and the ITB may be formed. In regions with rarefied surfaces the steeper pressure gradients are possible without instantaneously inducing pressure driven instabilities, which force the profiles back to their self-consistent shapes. Also it can be expected that the ITB region is wider for lower dq/d{rho} (more rarefied surfaces)
Self-consistent gyrokinetic modeling of neoclassical and turbulent impurity transport
Estève, D.; Sarazin, Y.; Garbet, X.; Grandgirard, V.; Breton, S.; Donnel, P.; Asahi, Y.; Bourdelle, C.; Dif-Pradalier, G.; Ehrlacher, C.; Emeriau, C.; Ghendrih, Ph.; Gillot, C.; Latu, G.; Passeron, C.
2018-03-01
Trace impurity transport is studied with the flux-driven gyrokinetic GYSELA code (Grandgirard et al 2016 Comput. Phys. Commun. 207 35). A reduced and linearized multi-species collision operator has been recently implemented, so that both neoclassical and turbulent transport channels can be treated self-consistently on an equal footing. In the Pfirsch-Schlüter regime that is probably relevant for tungsten, the standard expression for the neoclassical impurity flux is shown to be recovered from gyrokinetics with the employed collision operator. Purely neoclassical simulations of deuterium plasma with trace impurities of helium, carbon and tungsten lead to impurity diffusion coefficients, inward pinch velocities due to density peaking, and thermo-diffusion terms which quantitatively agree with neoclassical predictions and NEO simulations (Belli et al 2012 Plasma Phys. Control. Fusion 54 015015). The thermal screening factor appears to be less than predicted analytically in the Pfirsch-Schlüter regime, which can be detrimental to fusion performance. Finally, self-consistent nonlinear simulations have revealed that the tungsten impurity flux is not the sum of turbulent and neoclassical fluxes computed separately, as is usually assumed. The synergy partly results from the turbulence-driven in-out poloidal asymmetry of tungsten density. This result suggests the need for self-consistent simulations of impurity transport, i.e. including both turbulence and neoclassical physics, in view of quantitative predictions for ITER.
Self-consistent atmosphere modeling with cloud formation for low-mass stars and exoplanets
Juncher, Diana; Jørgensen, Uffe G.; Helling, Christiane
2017-12-01
Context. Low-mass stars and extrasolar planets have ultra-cool atmospheres where a rich chemistry occurs and clouds form. The increasing amount of spectroscopic observations for extrasolar planets requires self-consistent model atmosphere simulations to consistently include the formation processes that determine cloud formation and their feedback onto the atmosphere. Aims: Our aim is to complement the MARCS model atmosphere suit with simulations applicable to low-mass stars and exoplanets in preparation of E-ELT, JWST, PLATO and other upcoming facilities. Methods: The MARCS code calculates stellar atmosphere models, providing self-consistent solutions of the radiative transfer and the atmospheric structure and chemistry. We combine MARCS with a kinetic model that describes cloud formation in ultra-cool atmospheres (seed formation, growth/evaporation, gravitational settling, convective mixing, element depletion). Results: We present a small grid of self-consistently calculated atmosphere models for Teff = 2000-3000 K with solar initial abundances and log (g) = 4.5. Cloud formation in stellar and sub-stellar atmospheres appears for Teff day-night energy transport and no temperature inversion.
Exciton spectrum of surface-corrugated quantum wells: the adiabatic self-consistent approach
International Nuclear Information System (INIS)
Atenco A, N.; Perez R, F.; Makarov, N.M.
2005-01-01
A theory for calculating the relaxation frequency ν and the shift δ ω of exciton resonances in quantum wells with finite potential barriers and adiabatic surface disorder is developed. The adiabaticity implies that the correlation length R C for the well width fluctuations is much larger than the exciton radius a 0 (R C >> a 0 ). Our theory is based on the self-consistent Green's function method, and therefore takes into account the inherent action of the exciton scattering on itself. The self-consistent approach is shown to describe quantitatively the sharp exciton resonance. It also gives the qualitatively correct resonance picture for the transition to the classical limit, as well as within the domain of the classical limit itself. We present and analyze results for h h-exciton in a GaAs quantum well with Al 0.3 Ga 0.7 As barriers. It is established that the self-consistency and finite height of potential barriers significantly influence on the line-shape of exciton resonances, and make the values of ν and δ ω be quite realistic. In particular, the relaxation frequency ν for the ground-state resonance has a broad, almost symmetric maximum near the resonance frequency ω 0 , while the surface-induced resonance shift δ ω vanishes near ω 0 , and has different signs on the sides of the exciton resonance. (Author) 43 refs., 4 figs
Parallel scalability of Hartree-Fock calculations
Chow, Edmond; Liu, Xing; Smelyanskiy, Mikhail; Hammond, Jeff R.
2015-03-01
Quantum chemistry is increasingly performed using large cluster computers consisting of multiple interconnected nodes. For a fixed molecular problem, the efficiency of a calculation usually decreases as more nodes are used, due to the cost of communication between the nodes. This paper empirically investigates the parallel scalability of Hartree-Fock calculations. The construction of the Fock matrix and the density matrix calculation are analyzed separately. For the former, we use a parallelization of Fock matrix construction based on a static partitioning of work followed by a work stealing phase. For the latter, we use density matrix purification from the linear scaling methods literature, but without using sparsity. When using large numbers of nodes for moderately sized problems, density matrix computations are network-bandwidth bound, making purification methods potentially faster than eigendecomposition methods.
Hankel transforms in generalized Fock spaces
Directory of Open Access Journals (Sweden)
John Schmeelk
1994-01-01
Full Text Available A classical Fock space consists of functions of the form,ϕ↔(ϕ0,ϕ1,…,ϕq,where ϕ0∈ℂ and ϕq∈Lp(ℝq, q≥1. We will replace the ϕq, q≥1 with test functions having Hankel transforms. This space is a natural generalization of a classical Fock space as seen by expanding functionals having abstract Taylor Series. The particular coefficients of such series are multilinear functionals having distributions as their domain. Convergence requirements set forth are somewhat in the spirit of ultra differentiable functions and ultra distribution theory. The Hankel transform oftentimes implemented in Cauchy problems will be introduced into this setting. A theorem will be proven relating the convergence of the transform to the inductive limit parameter, s, which sweeps out a scale of generalized Fock spaces.
Toward fully self-consistent simulation of the interaction of E-Clouds and beams with WARP-POSINST
International Nuclear Information System (INIS)
Furman, M.A.; Furman, M.A.; Celata, C.M.; Sonnad, K.; Venturini, M.; Cohen, R.H.; Friedman, A.; Grote, D.P.; Vay, J.-L.
2007-01-01
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 simulations for the interaction of ultrarelativistic
Self-consistency of a heterogeneous continuum porous medium representation of a fractured medium
International Nuclear Information System (INIS)
Hoch, A.R.; Jackson, C.P.; Todman, S.
1998-01-01
For many of the rocks that are, or have been, under investigation as potential host rocks for a radioactive waste repository, groundwater flow is considered to take place predominantly through discontinuities such as fractures. Although models of networks of discrete features (DFN models) would be the most realistic models for such rocks, calculations on large length scales would not be computationally practicable. A possible approach would be to use heterogeneous continuum porous-medium (CPM) models in which each block has an effective permeability appropriate to represent the network of features within the block. In order to build confidence in this approach, it is necessary to demonstrate that the approach is self-consistent, in the sense that if the effective permeability on a large length scale is derived using the CPM model, the result is close to the value derived directly from the underlying network model. It is also desirable to demonstrate self-consistency for the use of stochastic heterogeneous CPM models that are built as follows. The correlation structure of the effective permeability on the scale of the blocks is inferred by analysis of the effective permeabilities obtained from the underlying DFN model. Then realizations of the effective permeability within the domain of interest are generated on the basis of the correlation structure, rather than being obtained directly from the underlying DFN model. A study of self-consistency is presented for two very different underlying DFN models: one based on the properties of the Borrowdale Volcanic Group at Sellafield, and one based on the properties of the granite at Aespoe in Sweden. It is shown that, in both cases, the use of heterogeneous CPM models based directly on the DFN model is self-consistent, provided that care is taken in the evaluation of the effective permeability for the DFN models. It is also shown that the use of stochastic heterogeneous CPM models based on the correlation structure of the
Hartree--Fock density matrix equation
International Nuclear Information System (INIS)
Cohen, L.; Frishberg, C.
1976-01-01
An equation for the Hartree--Fock density matrix is discussed and the possibility of solving this equation directly for the density matrix instead of solving the Hartree--Fock equation for orbitals is considered. Toward that end the density matrix is expanded in a finite basis to obtain the matrix representative equation. The closed shell case is considered. Two numerical schemes are developed and applied to a number of examples. One example is given where the standard orbital method does not converge while the method presented here does
A self-consistent model of rich clusters of galaxies. I. The galactic component of a cluster
International Nuclear Information System (INIS)
Konyukov, M.V.
1985-01-01
It is shown that to obtain the distribution function for the galactic component of a cluster reduces in the last analysis to solving the boundary-value problem for the gravitational potential of a self-consistent field. The distribution function is determined by two main parameters. An algorithm is constructed for the solution of the problem, and a program is set up to solve it. It is used to establish the region of values of the parameters in the problem for which solutions exist. The scheme proposed is extended to the case where there exists in the cluster a separate central body with a known density distribution (for example, a cD galaxy). A method is indicated for the estimation of the parameters of the model from the results of observations of clusters of galaxies in the optical range
Ding, Kun; Chan, C. T.
2018-04-01
The calculation of optical force density distribution inside a material is challenging at the nanoscale, where quantum and nonlocal effects emerge and macroscopic parameters such as permittivity become ill-defined. We demonstrate that the microscopic optical force density of nanoplasmonic systems can be defined and calculated using the microscopic fields generated using a self-consistent hydrodynamics model that includes quantum, nonlocal, and retardation effects. We demonstrate this technique by calculating the microscopic optical force density distributions and the optical binding force induced by external light on nanoplasmonic dimers. This approach works even in the limit when the nanoparticles are close enough to each other so that electron tunneling occurs, a regime in which classical electromagnetic approach fails completely. We discover that an uneven distribution of optical force density can lead to a light-induced spinning torque acting on individual particles. The hydrodynamics method offers us an accurate and efficient approach to study optomechanical behavior for plasmonic systems at the nanoscale.
Time Dependent Hartree Fock Equation: Gateway to Nonequilibrium Plasmas
International Nuclear Information System (INIS)
Dufty, James W.
2007-01-01
This is the Final Technical Report for DE-FG02-2ER54677 award 'Time Dependent Hartree Fock Equation - Gateway to Nonequilibrium Plasmas'. Research has focused on the nonequilibrium dynamics of electrons in the presence of ions, both via basic quantum theory and via semi-classical molecular dynamics (MD) simulation. In addition, fundamental notions of dissipative dynamics have been explored for models of grains and dust, and for scalar fields (temperature) in turbulent edge plasmas. The specific topics addressed were Quantum Kinetic Theory for Metallic Clusters, Semi-classical MD Simulation of Plasmas , and Effects of Dissipative Dynamics.
Hartree--Fock time-dependent problem
Energy Technology Data Exchange (ETDEWEB)
Bove, A; Fano, G [Bologna Univ. (Italy). Istituto di Fisica; Istituto Nazionale di Fisica Nucleare, Bologna (Italy)); Da Prato, G [Rome Univ. (Italy). Istituto di Matematica
1976-06-01
A previous result is generalized. An existence and uniqueness theorem is proved for the Hartree--Fock time-dependent problem in the case of a finite Fermi system interacting via a two body potential which is supposed to be dominated by the kinetic energy part of the one-particle Hamiltonian.
Parsing polarization squeezing into Fock layers
DEFF Research Database (Denmark)
Mueller, Christian R.; Madsen, Lars Skovgaard; Klimov, Andrei B.
2016-01-01
photon number do the methods coincide; when the photon number is indefinite, we parse the state in Fock layers, finding that substantially higher squeezing can be observed in some of the single layers. By capitalizing on the properties of the Husimi Q function, we map this notion onto the Poincare space......, providing a full account of the measured squeezing....
Elizondo-Aguilera, L. F.; Zubieta Rico, P. F.; Ruiz-Estrada, H.; Alarcón-Waess, O.
2014-11-01
A self-consistent generalized Langevin-equation theory is proposed to describe the self- and collective dynamics of a liquid of linear Brownian particles. The equations of motion for the spherical harmonics projections of the collective and self-intermediate-scattering functions, Fl m ,l m(k ,t ) and Flm ,l m S(k ,t ) , are derived as a contraction of the description involving the stochastic equations of the corresponding tensorial one-particle density nl m(k ,t ) and the translational (α =T ) and rotational (α =R ) current densities jlm α(k ,t ) . Similar to the spherical case, these dynamic equations require as an external input the equilibrium structural properties of the system contained in the projections of the static structure factor, denoted by Sl m ,l m(k ) . Complementing these exact equations with simple (Vineyard-like) approximate relations for the collective and the self-memory functions we propose a closed self-consistent set of equations for the dynamic properties involved. In the long-time asymptotic limit, these equations become the so-called bifurcation equations, whose solutions (the nonergodicity parameters) can be written, extending the spherical case, in terms of one translational and one orientational scalar dynamic order parameter, γT and γR, which characterize the possible dynamical arrest transitions of the system. As a concrete illustrative application of this theory we determine the dynamic arrest diagram of the dipolar hard-sphere fluid. In qualitative agreement with mode coupling theory, the present self-consistent equations also predict three different regions in the state space spanned by the macroscopic control parameters η (volume fraction) and T* (scaled temperature): a region of fully ergodic states, a region of mixed states, in which the translational degrees of freedom become arrested while the orientational degrees of freedom remain ergodic, and a region of fully nonergodic states.
Justifying quasiparticle self-consistent schemes via gradient optimization in Baym-Kadanoff theory.
Ismail-Beigi, Sohrab
2017-09-27
The question of which non-interacting Green's function 'best' describes an interacting many-body electronic system is both of fundamental interest as well as of practical importance in describing electronic properties of materials in a realistic manner. Here, we study this question within the framework of Baym-Kadanoff theory, an approach where one locates the stationary point of a total energy functional of the one-particle Green's function in order to find the total ground-state energy as well as all one-particle properties such as the density matrix, chemical potential, or the quasiparticle energy spectrum and quasiparticle wave functions. For the case of the Klein functional, our basic finding is that minimizing the length of the gradient of the total energy functional over non-interacting Green's functions yields a set of self-consistent equations for quasiparticles that is identical to those of the quasiparticle self-consistent GW (QSGW) (van Schilfgaarde et al 2006 Phys. Rev. Lett. 96 226402-4) approach, thereby providing an a priori justification for such an approach to electronic structure calculations. In fact, this result is general, applies to any self-energy operator, and is not restricted to any particular approximation, e.g., the GW approximation for the self-energy. The approach also shows that, when working in the basis of quasiparticle states, solving the diagonal part of the self-consistent Dyson equation is of primary importance while the off-diagonals are of secondary importance, a common observation in the electronic structure literature of self-energy calculations. Finally, numerical tests and analytical arguments show that when the Dyson equation produces multiple quasiparticle solutions corresponding to a single non-interacting state, minimizing the length of the gradient translates into choosing the solution with largest quasiparticle weight.
Elizondo-Aguilera, L F; Zubieta Rico, P F; Ruiz-Estrada, H; Alarcón-Waess, O
2014-11-01
A self-consistent generalized Langevin-equation theory is proposed to describe the self- and collective dynamics of a liquid of linear Brownian particles. The equations of motion for the spherical harmonics projections of the collective and self-intermediate-scattering functions, F_{lm,lm}(k,t) and F_{lm,lm}^{S}(k,t), are derived as a contraction of the description involving the stochastic equations of the corresponding tensorial one-particle density n_{lm}(k,t) and the translational (α=T) and rotational (α=R) current densities j_{lm}^{α}(k,t). Similar to the spherical case, these dynamic equations require as an external input the equilibrium structural properties of the system contained in the projections of the static structure factor, denoted by S_{lm,lm}(k). Complementing these exact equations with simple (Vineyard-like) approximate relations for the collective and the self-memory functions we propose a closed self-consistent set of equations for the dynamic properties involved. In the long-time asymptotic limit, these equations become the so-called bifurcation equations, whose solutions (the nonergodicity parameters) can be written, extending the spherical case, in terms of one translational and one orientational scalar dynamic order parameter, γ_{T} and γ_{R}, which characterize the possible dynamical arrest transitions of the system. As a concrete illustrative application of this theory we determine the dynamic arrest diagram of the dipolar hard-sphere fluid. In qualitative agreement with mode coupling theory, the present self-consistent equations also predict three different regions in the state space spanned by the macroscopic control parameters η (volume fraction) and T* (scaled temperature): a region of fully ergodic states, a region of mixed states, in which the translational degrees of freedom become arrested while the orientational degrees of freedom remain ergodic, and a region of fully nonergodic states.
Exciton spectrum of surface-corrugated quantum wells: the adiabatic self-consistent approach
Energy Technology Data Exchange (ETDEWEB)
Atenco A, N.; Perez R, F. [lnstituto de Fisica, Universidad Autonoma de Puebla, A.P. J-48, 72570 Puebla (Mexico); Makarov, N.M. [lnstituto de Ciencias, Universidad Autonoma de Puebla, Priv. 17 Norte No 3417, Col. San Miguel Hueyotlipan, 72050 Puebla (Mexico)
2005-07-01
A theory for calculating the relaxation frequency {nu} and the shift {delta} {omega} of exciton resonances in quantum wells with finite potential barriers and adiabatic surface disorder is developed. The adiabaticity implies that the correlation length R{sub C} for the well width fluctuations is much larger than the exciton radius a{sub 0} (R{sub C} >> a{sub 0}). Our theory is based on the self-consistent Green's function method, and therefore takes into account the inherent action of the exciton scattering on itself. The self-consistent approach is shown to describe quantitatively the sharp exciton resonance. It also gives the qualitatively correct resonance picture for the transition to the classical limit, as well as within the domain of the classical limit itself. We present and analyze results for h h-exciton in a GaAs quantum well with Al{sub 0.3} Ga{sub 0.7}As barriers. It is established that the self-consistency and finite height of potential barriers significantly influence on the line-shape of exciton resonances, and make the values of {nu} and {delta} {omega} be quite realistic. In particular, the relaxation frequency {nu} for the ground-state resonance has a broad, almost symmetric maximum near the resonance frequency {omega}{sub 0}, while the surface-induced resonance shift {delta} {omega} vanishes near {omega}{sub 0}, and has different signs on the sides of the exciton resonance. (Author) 43 refs., 4 figs.
RPA method based on the self-consistent cranking model for 168Er and 158Dy
International Nuclear Information System (INIS)
Kvasil, J.; Cwiok, S.; Chariev, M.M.; Choriev, B.
1983-01-01
The low-lying nuclear states in 168 Er and 158 Dy are analysed within the random phase approximation (RPA) method based on the self-consistent cranking model (SCCM). The moment of inertia, the value of chemical potential, and the strength constant k 1 have been obtained from the symmetry condition. The pairing strength constants Gsub(tau) have been determined from the experimental values of neutron and proton pairing energies for nonrotating nuclei. A quite good agreement with experimental energies of states with positive parity was obtained without introducing the two-phonon vibrational states
Convergence of quasiparticle self-consistent GW calculations of transition metal monoxides
Das, Suvadip; Coulter, John E.; Manousakis, Efstratios
2014-01-01
Finding an accurate ab initio approach for calculating the electronic properties of transition metal oxides has been a problem for several decades. In this paper, we investigate the electronic structure of the transition metal monoxides MnO, CoO, and NiO in their undistorted rock-salt structure within a fully iterated quasiparticle self-consistent GW (QPscGW) scheme. We study the convergence of the QPscGW method, i.e., how the quasiparticle energy eigenvalues and wavefunctions converge as a f...
Self-consistent study of nuclei far from stability with the energy density method
Tondeur, F
1981-01-01
The self-consistent energy density method has been shown to give good results with a small number of parameters for the calculation of nuclear masses, radii, deformations, neutron skins, shell and sub- shell effects. It is here used to study the properties of nuclei far from stability, like densities, shell structure, even-odd mass differences, single-particle potentials and nuclear deformations. A few possible consequences of the results for astrophysical problems are briefly considered. The predictions of the model in the super- heavy region are summarised. (34 refs).
Self-consistency in the phonon space of the particle-phonon coupling model
Tselyaev, V.; Lyutorovich, N.; Speth, J.; Reinhard, P.-G.
2018-04-01
In the paper the nonlinear generalization of the time blocking approximation (TBA) is presented. The TBA is one of the versions of the extended random-phase approximation (RPA) developed within the Green-function method and the particle-phonon coupling model. In the generalized version of the TBA the self-consistency principle is extended onto the phonon space of the model. The numerical examples show that this nonlinear version of the TBA leads to the convergence of results with respect to enlarging the phonon space of the model.
Resonance shifts and spill-out effects in self-consistent hydrodynamic nanoplasmonics
DEFF Research Database (Denmark)
Toscano, Giuseppe; Straubel, Jakob; Kwiatkowski, Alexander
2015-01-01
The standard hydrodynamic Drude model with hard-wall boundary conditions can give accurate quantitative predictions for the optical response of noble-metal nanoparticles. However, it is less accurate for other metallic nanosystems, where surface effects due to electron density spill-out in free...... space cannot be neglected. Here we address the fundamental question whether the description of surface effects in plasmonics necessarily requires a fully quantum-mechanical ab initio approach. We present a self-consistent hydrodynamic model (SC-HDM), where both the ground state and the excited state...
Interstellar turbulence model : A self-consistent coupling of plasma and neutral fluids
International Nuclear Information System (INIS)
Shaikh, Dastgeer; Zank, Gary P.; Pogorelov, Nikolai
2006-01-01
We present results of a preliminary investigation of interstellar turbulence based on a self-consistent two-dimensional fluid simulation model. Our model describes a partially ionized magnetofluid interstellar medium (ISM) that couples a neutral hydrogen fluid to a plasma through charge exchange interactions and assumes that the ISM turbulent correlation scales are much bigger than the shock characteristic length-scales, but smaller than the charge exchange mean free path length-scales. The shocks have no influence on the ISM turbulent fluctuations. We find that nonlinear interactions in coupled plasma-neutral ISM turbulence are influenced substantially by charge exchange processes
A self-consistent nodal method in response matrix formalism for the multigroup diffusion equations
International Nuclear Information System (INIS)
Malambu, E.M.; Mund, E.H.
1996-01-01
We develop a nodal method for the multigroup diffusion equations, based on the transverse integration procedure (TIP). The efficiency of the method rests upon the convergence properties of a high-order multidimensional nodal expansion and upon numerical implementation aspects. The discrete 1D equations are cast in response matrix formalism. The derivation of the transverse leakage moments is self-consistent i.e. does not require additional assumptions. An outstanding feature of the method lies in the linear spatial shape of the local transverse leakage for the first-order scheme. The method is described in the two-dimensional case. The method is validated on some classical benchmark problems. (author)
Self-consistent Maxwell-Bloch model of quantum-dot photonic-crystal-cavity lasers
DEFF Research Database (Denmark)
Cartar, William; Mørk, Jesper; Hughes, Stephen
2017-01-01
-level emitters are solved numerically. Phenomenological pure dephasing and incoherent pumping is added to the optical Bloch equations to allow for a dynamical lasing regime, but the cavity-mediated radiative dynamics and gain coupling of each QD dipole (artificial atom) is contained self-consistently within......-mode to multimode lasing is also observed, depending on the spectral peak frequency of the QD ensemble. Using a statistical modal analysis of the average decay rates, we also show how the average radiative decay rate decreases as a function of cavity size. In addition, we investigate the role of structural disorder...
Self-consistent electronic structure of the contracted tungsten (001) surface
International Nuclear Information System (INIS)
Posternak, M.; Krakauer, H.; Freeman, A.J.
1982-01-01
Self-consistent linearized-augmented-plane-wave energy-band studies using the warped muffin-tin approximation for a seven-layer W(001) single slab with the surface-layer separation contracted by 6% of the bulk interlayer spacing are reported. Surface electronic structure, local densities of states, generalized susceptibility for the surface, work function, and core-level shifts are found to have insignificant differences with corresponding results for the unrelaxed surface. Several differences in surface states between theory and recent angle-resolved photoemission experiments are discussed in the light of new proposed models of the actual unreconstructed surface structure at high temperatures
Homogenization of Periodic Masonry Using Self-Consistent Scheme and Finite Element Method
Kumar, Nitin; Lambadi, Harish; Pandey, Manoj; Rajagopal, Amirtham
2016-01-01
Masonry is a heterogeneous anisotropic continuum, made up of the brick and mortar arranged in a periodic manner. Obtaining the effective elastic stiffness of the masonry structures has been a challenging task. In this study, the homogenization theory for periodic media is implemented in a very generic manner to derive the anisotropic global behavior of the masonry, through rigorous application of the homogenization theory in one step and through a full three-dimensional behavior. We have considered the periodic Eshelby self-consistent method and the finite element method. Two representative unit cells that represent the microstructure of the masonry wall exactly are considered for calibration and numerical application of the theory.
International Nuclear Information System (INIS)
Korpa, C.L.; Lutz, M.F.M.; Technische Univ. Darmstadt
2003-06-01
We evaluate the in-medium spectral functions for pions, nucleon and isobar resonances in a self consistent and covariant manner. The calculations are based on a recently developed formulation which leads to predictions in terms of the pion-nucleon scattering phase shifts and a set of Migdal parameters describing important short range correlation effects. We do not observe any significant softening of pion modes if we insist on reasonable isobar resonance properties but predict a considerable broadening of the N(1440) and N(1520) resonances in nuclear matter. (orig.)
International Nuclear Information System (INIS)
Dolliver, D. D.; Ordonez, C. A.
1999-01-01
The use of a Malmberg-Penning type trap with nested electric potential wells to confine overlapping antiproton and positron plasmas for the purpose of producing low temperature antihydrogen is studied. Two approaches for confining antiproton and positron plasmas with a region of overlap are considered. In one approach the two components have a large temperature difference. In the other, one of the components is in a nonequilibrium 'antishielding' plasma state. A finite differences algorithm is used to solve Poisson's equation based on a simultaneous overrelaxation numerical approach. Self-consistent numerical results for required trap potentials and possible particle density profiles are presented
International Nuclear Information System (INIS)
Erba, M.; Mattioli, M.; Segui, J.L.
1997-10-01
This paper addresses the problem of removing sawtooth oscillations from multichannel plasma data in a self-consistent way, thereby preserving transients that have a different physical origin. The technique which does this is called the Generalized Singular Value Decomposition (GSVD), and its properties are discussed. Using the GSVD, we analyze spatially resolved electron temperature measurements from the Tore Supra tokamak, made in transient regimes that are perturbed either by the laser blow-off injection of impurities or by pellet injection. Non-local transport issues are briefly discussed. (author)
A self-consistent, absolute isochronal age scale for young moving groups in the solar neighbourhood
Bell, Cameron P. M.; Mamajek, Eric E.; Naylor, Tim
2015-01-01
We present a self-consistent, absolute isochronal age scale for young (< 200 Myr), nearby (< 100 pc) moving groups in the solar neighbourhood based on homogeneous fitting of semi-empirical pre-main-sequence model isochrones using the tau^2 maximum-likelihood fitting statistic of Naylor & Jeffries in the M_V, V-J colour-magnitude diagram. The final adopted ages for the groups are: 149+51-19 Myr for the AB Dor moving group, 24+/-3 Myr for the {\\beta} Pic moving group (BPMG), 45+11-7 Myr for the...
Self-consistent assessment of Englert-Schwinger model on atomic properties
Lehtomäki, Jouko; Lopez-Acevedo, Olga
2017-12-01
Our manuscript investigates a self-consistent solution of the statistical atom model proposed by Berthold-Georg Englert and Julian Schwinger (the ES model) and benchmarks it against atomic Kohn-Sham and two orbital-free models of the Thomas-Fermi-Dirac (TFD)-λvW family. Results show that the ES model generally offers the same accuracy as the well-known TFD-1/5 vW model; however, the ES model corrects the failure in the Pauli potential near-nucleus region. We also point to the inability of describing low-Z atoms as the foremost concern in improving the present model.
A self-consistent model for thermodynamics of multicomponent solid solutions
International Nuclear Information System (INIS)
Svoboda, J.; Fischer, F.D.
2016-01-01
The self-consistent concept recently published in this journal (108, 27–30, 2015) is extended from a binary to a multicomponent system. This is possible by exploiting the trapping concept as basis for including the interaction of atoms in terms of pairs (e.g. A–A, B–B, C–C…) and couples (e.g. A–B, B–C, …) in a multicomponent system with A as solvent and B, C, … as dilute solutes. The model results in a formulation of Gibbs-energy, which can be minimized. Examples show that the couple and pair formation may influence the equilibrium Gibbs energy markedly.
Self-consistent nonlinearly polarizable shell-model dynamics for ferroelectric materials
International Nuclear Information System (INIS)
Mkam Tchouobiap, S.E.; Kofane, T.C.; Ngabireng, C.M.
2002-11-01
We investigate the dynamical properties of the polarizable shellmodel with a symmetric double Morse-type electron-ion interaction in one ionic species. A variational calculation based on the Self-Consistent Einstein Model (SCEM) shows that a theoretical ferroelectric (FE) transition temperature can be derive which demonstrates the presence of a first-order phase transition for the potassium selenate (K 2 SeO 4 ) crystal around Tc 91.5 K. Comparison of the model calculation with the experimental critical temperature yields satisfactory agreement. (author)
Zhu, Ying; Herbert, John M.
2018-01-01
The "real time" formulation of time-dependent density functional theory (TDDFT) involves integration of the time-dependent Kohn-Sham (TDKS) equation in order to describe the time evolution of the electron density following a perturbation. This approach, which is complementary to the more traditional linear-response formulation of TDDFT, is more efficient for computation of broad-band spectra (including core-excited states) and for systems where the density of states is large. Integration of the TDKS equation is complicated by the time-dependent nature of the effective Hamiltonian, and we introduce several predictor/corrector algorithms to propagate the density matrix, one of which can be viewed as a self-consistent extension of the widely used modified-midpoint algorithm. The predictor/corrector algorithms facilitate larger time steps and are shown to be more efficient despite requiring more than one Fock build per time step, and furthermore can be used to detect a divergent simulation on-the-fly, which can then be halted or else the time step modified.
Self-Consistent Monte Carlo Study of the Coulomb Interaction under Nano-Scale Device Structures
Sano, Nobuyuki
2011-03-01
It has been pointed that the Coulomb interaction between the electrons is expected to be of crucial importance to predict reliable device characteristics. In particular, the device performance is greatly degraded due to the plasmon excitation represented by dynamical potential fluctuations in high-doped source and drain regions by the channel electrons. We employ the self-consistent 3D Monte Carlo (MC) simulations, which could reproduce both the correct mobility under various electron concentrations and the collective plasma waves, to study the physical impact of dynamical potential fluctuations on device performance under the Double-gate MOSFETs. The average force experienced by an electron due to the Coulomb interaction inside the device is evaluated by performing the self-consistent MC simulations and the fixed-potential MC simulations without the Coulomb interaction. Also, the band-tailing associated with the local potential fluctuations in high-doped source region is quantitatively evaluated and it is found that the band-tailing becomes strongly dependent of position in real space even inside the uniform source region. This work was partially supported by Grants-in-Aid for Scientific Research B (No. 2160160) from the Ministry of Education, Culture, Sports, Science and Technology in Japan.
Efficient 3D/1D self-consistent integral-equation analysis of ICRH antennae
International Nuclear Information System (INIS)
Maggiora, R.; Vecchi, G.; Lancellotti, V.; Kyrytsya, V.
2004-01-01
This work presents a comprehensive account of the theory and implementation of a method for the self-consistent numerical analysis of plasma-facing ion-cyclotron resonance heating (ICRH) antenna arrays. The method is based on the integral-equation formulation of the boundary-value problem, solved via a weighted-residual scheme. The antenna geometry (including Faraday shield bars and a recess box) is fairly general and three-dimensional (3D), and the plasma is in the one-dimensional (1D) 'slab' approximation; finite-Larmor radius effects, as well as plasma density and temperature gradients, are considered. Feeding via the voltages in the access coaxial lines is self consistently accounted throughout and the impedance or scattering matrix of the antenna array obtained therefrom. The problem is formulated in both the dual space (physical) and spectral (wavenumber) domains, which allows the extraction and simple handling of the terms that slow the convergence in the spectral domain usually employed. This paper includes validation tests of the developed code against measured data, both in vacuo and in the presence of plasma. An example of application to a complex geometry is also given. (author)
Effects of self-consistency in a Green's function description of saturation in nuclear matter
International Nuclear Information System (INIS)
Dewulf, Y.; Neck, D. van; Waroquier, M.
2002-01-01
The binding energy in nuclear matter is evaluated within the framework of self-consistent Green's function theory, using a realistic nucleon-nucleon interaction. The two-body dynamics is solved at the level of summing particle-particle and hole-hole ladders. We go beyond the on-shell approximation and use intermediary propagators with a discrete-pole structure. A three-pole approximation is used, which provides a good representation of the quasiparticle excitations, as well as reproducing the zeroth- and first-order energy-weighted moments in both the nucleon removal and addition domains of the spectral function. Results for the binding energy are practically independent of the details of the discretization scheme. The main effect of the increased self-consistency is to introduce an additional density dependence, which causes a shift towards lower densities and smaller binding energies, as compared to a (continuous choice) Brueckner calculation with the same interaction. Particle number conservation and the Hugenholz-Van Hove theorem are satisfied with reasonable accuracy
A pedestal temperature model with self-consistent calculation of safety factor and magnetic shear
International Nuclear Information System (INIS)
Onjun, T; Siriburanon, T; Onjun, O
2008-01-01
A pedestal model based on theory-motivated models for the pedestal width and the pedestal pressure gradient is developed for the temperature at the top of the H-mode pedestal. The pedestal width model based on magnetic shear and flow shear stabilization is used in this study, where the pedestal pressure gradient is assumed to be limited by first stability of infinite n ballooning mode instability. This pedestal model is implemented in the 1.5D BALDUR integrated predictive modeling code, where the safety factor and magnetic shear are solved self-consistently in both core and pedestal regions. With the self-consistently approach for calculating safety factor and magnetic shear, the effect of bootstrap current can be correctly included in the pedestal model. The pedestal model is used to provide the boundary conditions in the simulations and the Multi-mode core transport model is used to describe the core transport. This new integrated modeling procedure of the BALDUR code is used to predict the temperature and density profiles of 26 H-mode discharges. Simulations are carried out for 13 discharges in the Joint European Torus and 13 discharges in the DIII-D tokamak. The average root-mean-square deviation between experimental data and the predicted profiles of the temperature and the density, normalized by their central values, is found to be about 14%
Development of a self-consistent lightning NOx simulation in large-scale 3-D models
Luo, Chao; Wang, Yuhang; Koshak, William J.
2017-03-01
We seek to develop a self-consistent representation of lightning NOx (LNOx) simulation in a large-scale 3-D model. Lightning flash rates are parameterized functions of meteorological variables related to convection. We examine a suite of such variables and find that convective available potential energy and cloud top height give the best estimates compared to July 2010 observations from ground-based lightning observation networks. Previous models often use lightning NOx vertical profiles derived from cloud-resolving model simulations. An implicit assumption of such an approach is that the postconvection lightning NOx vertical distribution is the same for all deep convection, regardless of geographic location, time of year, or meteorological environment. Detailed observations of the lightning channel segment altitude distribution derived from the NASA Lightning Nitrogen Oxides Model can be used to obtain the LNOx emission profile. Coupling such a profile with model convective transport leads to a more self-consistent lightning distribution compared to using prescribed postconvection profiles. We find that convective redistribution appears to be a more important factor than preconvection LNOx profile selection, providing another reason for linking the strength of convective transport to LNOx distribution.
Self-consistent modeling of plasma response to impurity spreading from intense localized source
International Nuclear Information System (INIS)
Koltunov, Mikhail
2012-07-01
Non-hydrogen impurities unavoidably exist in hot plasmas of present fusion devices. They enter it intrinsically, due to plasma interaction with the wall of vacuum vessel, as well as are seeded for various purposes deliberately. Normally, the spots where injected particles enter the plasma are much smaller than its total surface. Under such conditions one has to expect a significant modification of local plasma parameters through various physical mechanisms, which, in turn, affect the impurity spreading. Self-consistent modeling of interaction between impurity and plasma is, therefore, not possible with linear approaches. A model based on the fluid description of electrons, main and impurity ions, and taking into account the plasma quasi-neutrality, Coulomb collisions of background and impurity charged particles, radiation losses, particle transport to bounding surfaces, is elaborated in this work. To describe the impurity spreading and the plasma response self-consistently, fluid equations for the particle, momentum and energy balances of various plasma components are solved by reducing them to ordinary differential equations for the time evolution of several parameters characterizing the solution in principal details: the magnitudes of plasma density and plasma temperatures in the regions of impurity localization and the spatial scales of these regions. The results of calculations for plasma conditions typical in tokamak experiments with impurity injection are presented. A new mechanism for the condensation phenomenon and formation of cold dense plasma structures is proposed.
Self-Consistent Sources Extensions of Modified Differential-Difference KP Equation
Gegenhasi; Li, Ya-Qian; Zhang, Duo-Duo
2018-04-01
In this paper, we investigate a modified differential-difference KP equation which is shown to have a continuum limit into the mKP equation. It is also shown that the solution of the modified differential-difference KP equation is related to the solution of the differential-difference KP equation through a Miura transformation. We first present the Grammian solution to the modified differential-difference KP equation, and then produce a coupled modified differential-difference KP system by applying the source generation procedure. The explicit N-soliton solution of the resulting coupled modified differential-difference system is expressed in compact forms by using the Grammian determinant and Casorati determinant. We also construct and solve another form of the self-consistent sources extension of the modified differential-difference KP equation, which constitutes a Bäcklund transformation for the differential-difference KP equation with self-consistent sources. Supported by the National Natural Science Foundation of China under Grant Nos. 11601247 and 11605096, the Natural Science Foundation of Inner Mongolia Autonomous Region under Grant Nos. 2016MS0115 and 2015MS0116 and the Innovation Fund Programme of Inner Mongolia University No. 20161115
Self-consistent nonlinear transmission line model of standing wave effects in a capacitive discharge
International Nuclear Information System (INIS)
Chabert, P.; Raimbault, J.L.; Rax, J.M.; Lieberman, M.A.
2004-01-01
It has been shown previously [Lieberman et al., Plasma Sources Sci. Technol. 11, 283 (2002)], using a non-self-consistent model based on solutions of Maxwell's equations, that several electromagnetic effects may compromise capacitive discharge uniformity. Among these, the standing wave effect dominates at low and moderate electron densities when the driving frequency is significantly greater than the usual 13.56 MHz. In the present work, two different global discharge models have been coupled to a transmission line model and used to obtain the self-consistent characteristics of the standing wave effect. An analytical solution for the wavelength λ was derived for the lossless case and compared to the numerical results. For typical plasma etching conditions (pressure 10-100 mTorr), a good approximation of the wavelength is λ/λ 0 ≅40 V 0 1/10 l -1/2 f -2/5 , where λ 0 is the wavelength in vacuum, V 0 is the rf voltage magnitude in volts at the discharge center, l is the electrode spacing in meters, and f the driving frequency in hertz
Electron confinement in quantum nanostructures: Self-consistent Poisson-Schroedinger theory
International Nuclear Information System (INIS)
Luscombe, J.H.; Bouchard, A.M.; Luban, M.
1992-01-01
We compute the self-consistent electron states and confining potential, V(r,T), for laterally confined cylindrical quantum wires at a temperature T from a numerical solution of the coupled Poisson and Schroedinger (PS) equations. Finite-temperature effects are included in the electron density function, n(r,T), via the single-particle density matrix in the grand-canonical ensemble using the self-consistent bound states. We compare our results for a GaAs quantum wire with those obtained previously [J. H. Luscombe and M. Luban, Appl. Phys. Lett. 57, 61 (1990)] from a finite-temperature Thomas-Fermi (TF) approximation. We find that the TF results agree well with those of the more realistic, but also more computationally intensive PS theory, except for low temperatures or for cases where the quantum wire is almost, but not totally, depleted due to a combination of either small geometry, surface boundary conditions, or low doping concentrations. In the latter situations, the number of subbands that are populated is relatively small, and both n(r,T) and V(r,T) exhibit Friedel-type oscillations. Otherwise the TF theory, which is based on free-particle states, is remarkably accurate. We also present results for the partial electron density functions associated with the angular momentum quantum numbers, and discuss their role in populating the quantum wire
Energy Technology Data Exchange (ETDEWEB)
Ripka, G [Commissariat a l' Energie Atomique, 91 - Saclay (France). Centre d' Etudes Nucleaires
1968-09-01
Most of the content of this thesis is published in english in Advances In Nuclear Physics, Vol. 1 (Editors: Baranger and Vogt - Plenum Press). The Hartree- Fock equations are derived. The expansions of the orbits and the possible symmetries of the Hartree-Fock field are discussed. Wavefunctions of even-even N = Z nuclei are given for 12 {<=} A {<=} 40. The role of the monopole, quadrupole and exchange components of the force are discussed. The multiplicity of the solutions and the effect of the spin-orbit interaction are discussed. Exact angular momentum projection is used to generate rotational bands. The validity of the adiabatic rotational model in light nuclei is discussed. Hartree-Fock calculations are extended to include major-shell mixing in order to obtain quadrupole deformations without the use of effective charge. The incompressibility, of nuclei is discussed and the compatibility between the Hartree-Fock solutions, the Mottelson model of quadrupole deformations and the SU3 states of J.P. Elliott and M. Moshinsky is established. (author) [French] La theorie de Hartree-Fock est appliquee au calcul des fonctions d'onde des noyaux legers deformes. Les equations de Hartree-Fock, les symetries permises et le choix du developpement des orbites sont discutes. Les fonctions d'onde des noyaux pair-pairs N = Z (12 {<=} A {<=} 40) sont tabulees. Les contributions des composantes monopolaires et quadrupolaires ainsi que des termes d'echange de la force nucleon-nucleon sont discutees. La methode de projection de moment cinetique est utilisee pour engendrer les bandes de rotation. La validite du modele rotationnel adiabatique est discutee. Les calculs de Hartree-Fock qui tiennent compte du melange de plusieurs couches majeures dans chaque orbite sont appliques au calcul des deformations quadrupolaires sans l'utilisation de charge effective. L'incompressibilite des noyaux et la compatibilite des fonctions d'onde de Hartree- Fock avec les fonctions d'onde SU3 de J
Energy Technology Data Exchange (ETDEWEB)
Ripka, G. [Commissariat a l' Energie Atomique, 91 - Saclay (France). Centre d' Etudes Nucleaires
1968-09-01
Most of the content of this thesis is published in english in Advances In Nuclear Physics, Vol. 1 (Editors: Baranger and Vogt - Plenum Press). The Hartree- Fock equations are derived. The expansions of the orbits and the possible symmetries of the Hartree-Fock field are discussed. Wavefunctions of even-even N = Z nuclei are given for 12 {<=} A {<=} 40. The role of the monopole, quadrupole and exchange components of the force are discussed. The multiplicity of the solutions and the effect of the spin-orbit interaction are discussed. Exact angular momentum projection is used to generate rotational bands. The validity of the adiabatic rotational model in light nuclei is discussed. Hartree-Fock calculations are extended to include major-shell mixing in order to obtain quadrupole deformations without the use of effective charge. The incompressibility, of nuclei is discussed and the compatibility between the Hartree-Fock solutions, the Mottelson model of quadrupole deformations and the SU3 states of J.P. Elliott and M. Moshinsky is established. (author) [French] La theorie de Hartree-Fock est appliquee au calcul des fonctions d'onde des noyaux legers deformes. Les equations de Hartree-Fock, les symetries permises et le choix du developpement des orbites sont discutes. Les fonctions d'onde des noyaux pair-pairs N = Z (12 {<=} A {<=} 40) sont tabulees. Les contributions des composantes monopolaires et quadrupolaires ainsi que des termes d'echange de la force nucleon-nucleon sont discutees. La methode de projection de moment cinetique est utilisee pour engendrer les bandes de rotation. La validite du modele rotationnel adiabatique est discutee. Les calculs de Hartree-Fock qui tiennent compte du melange de plusieurs couches majeures dans chaque orbite sont appliques au calcul des deformations quadrupolaires sans l'utilisation de charge effective. L'incompressibilite des noyaux et la compatibilite des fonctions d'onde de Hartree- Fock avec les
Directory of Open Access Journals (Sweden)
Jürgen Geiser
2011-01-01
processes. In this paper we present a new model taken into account a self-consistent electrostatic-particle in cell model with low density Argon plasma. The collision model are based of Monte Carlo simulations is discussed for DC sputtering in lower pressure regimes. In order to simulate transport phenomena within sputtering processes realistically, a spatial and temporal knowledge of the plasma density and electrostatic field configuration is needed. Due to relatively low plasma densities, continuum fluid equations are not applicable. We propose instead a Particle-in-cell (PIC method, which allows the study of plasma behavior by computing the trajectories of finite-size particles under the action of an external and self-consistent electric field defined in a grid of points.
Energy Technology Data Exchange (ETDEWEB)
Liu, Z.; Bessa, M. A.; Liu, W.K.
2017-10-25
A predictive computational theory is shown for modeling complex, hierarchical materials ranging from metal alloys to polymer nanocomposites. The theory can capture complex mechanisms such as plasticity and failure that span across multiple length scales. This general multiscale material modeling theory relies on sound principles of mathematics and mechanics, and a cutting-edge reduced order modeling method named self-consistent clustering analysis (SCA) [Zeliang Liu, M.A. Bessa, Wing Kam Liu, “Self-consistent clustering analysis: An efficient multi-scale scheme for inelastic heterogeneous materials,” Comput. Methods Appl. Mech. Engrg. 306 (2016) 319–341]. SCA reduces by several orders of magnitude the computational cost of micromechanical and concurrent multiscale simulations, while retaining the microstructure information. This remarkable increase in efficiency is achieved with a data-driven clustering method. Computationally expensive operations are performed in the so-called offline stage, where degrees of freedom (DOFs) are agglomerated into clusters. The interaction tensor of these clusters is computed. In the online or predictive stage, the Lippmann-Schwinger integral equation is solved cluster-wise using a self-consistent scheme to ensure solution accuracy and avoid path dependence. To construct a concurrent multiscale model, this scheme is applied at each material point in a macroscale structure, replacing a conventional constitutive model with the average response computed from the microscale model using just the SCA online stage. A regularized damage theory is incorporated in the microscale that avoids the mesh and RVE size dependence that commonly plagues microscale damage calculations. The SCA method is illustrated with two cases: a carbon fiber reinforced polymer (CFRP) structure with the concurrent multiscale model and an application to fatigue prediction for additively manufactured metals. For the CFRP problem, a speed up estimated to be about
Energy Technology Data Exchange (ETDEWEB)
Khoo, T.L.; Lauritsen, T.; Martin, V.; Egido, J.L. [Universidad Autonoma de Madrid (Spain)
1995-08-01
Mean-field theories predict phase transitions in nuclei, such as a transition from collective to oblate shapes. However, fluctuations in the finite nucleus smear out the transition, and it is an interesting problem in mesoscopic physics to search for a remnant signature of the phase transition. Temperature-dependent Hartree-Fock theory predicts that the collective-to-oblate phase transition boundaries occur in a domain that can be favorably probed in experiments in {sup 152,154,156}Dy. These calculations were motivated by our past measurements of the quasicontinuum E2 spectra in these nuclei.
Self-consistent density functional calculation of the image potential at a metal surface
International Nuclear Information System (INIS)
Jung, J; Alvarellos, J E; Chacon, E; GarcIa-Gonzalez, P
2007-01-01
It is well known that the exchange-correlation (XC) potential at a metal surface has an image-like asymptotic behaviour given by -1/4(z-z 0 ), where z is the coordinate perpendicular to the surface. Using a suitable fully non-local functional prescription, we evaluate self-consistently the XC potential with the correct image behaviour for simple jellium surfaces in the range of metallic densities. This allows a proper comparison between the corresponding image-plane position, z 0 , and other related quantities such as the centroid of an induced charge by an external perturbation. As a by-product, we assess the routinely used local density approximation when evaluating electron density profiles, work functions, and surface energies by focusing on the XC effects included in the fully non-local description
Overlap function and Regge cut in a self-consistent multi-Regge model
International Nuclear Information System (INIS)
Banerjee, H.; Mallik, S.
1977-01-01
A self-consistent multi-Regge model with unit intercept for the input trajectory is presented. Violation of unitarity is avoided in the model by assuming the vanishing of the pomeron-pomeron-hadron vertex, as the mass of either pomeron tends to zero. The model yields an output Regge pole in the inelastic overlap function which for t>0 lies on the r.h.s. of the moving branch point in the complex J-plane, but for t<0 moves to unphysical sheets. The leading Regge-cut contribution to the forward diffraction amplitude can be negative, so that the total cross section predicted by the model attains a limiting value from below
Overlap function and Regge cut in a self-consistent multi-Regge model
Energy Technology Data Exchange (ETDEWEB)
Banerjee, H [Saha Inst. of Nuclear Physics, Calcutta (India); Mallik, S [Bern Univ. (Switzerland). Inst. fuer Theoretische Physik
1977-04-21
A self-consistent multi-Regge model with unit intercept for the input trajectory is presented. Violation of unitarity is avoided in the model by assuming the vanishing of the pomeron-pomeron-hadron vertex, as the mass of either pomeron tends to zero. The model yields an output Regge pole in the inelastic overlap function which for t>0 lies on the r.h.s. of the moving branch point in the complex J-plane, but for t<0 moves to unphysical sheets. The leading Regge-cut contribution to the forward diffraction amplitude can be negative, so that the total cross section predicted by the model attains a limiting value from below.
Self-consistent model of the Rayleigh--Taylor instability in ablatively accelerated laser plasma
International Nuclear Information System (INIS)
Bychkov, V.V.; Golberg, S.M.; Liberman, M.A.
1994-01-01
A self-consistent approach to the problem of the growth rate of the Rayleigh--Taylor instability in laser accelerated targets is developed. The analytical solution of the problem is obtained by solving the complete system of the hydrodynamical equations which include both thermal conductivity and energy release due to absorption of the laser light. The developed theory provides a rigorous justification for the supplementary boundary condition in the limiting case of the discontinuity model. An analysis of the suppression of the Rayleigh--Taylor instability by the ablation flow is done and it is found that there is a good agreement between the obtained solution and the approximate formula σ = 0.9√gk - 3u 1 k, where g is the acceleration, u 1 is the ablation velocity. This paper discusses different regimes of the ablative stabilization and compares them with previous analytical and numerical works
Concept of grouping in partitioning of HLW for self-consistent fuel cycle
International Nuclear Information System (INIS)
Kitamoto, A.; Mulyanto
1993-01-01
A concept of grouping for partitioning of HLW has been developed in order to examine the possibility of a self-consistent fuel recycle. The concept of grouping of radionuclides is proposed herein, such as Group MA1 (MA below Cm), Group MA2 (Cm and higher MA), Group A ( 99 Tc and I), Group B (Cs and Sr) and Group R (the partitioned remain of HLW). Group B is difficult to be transmuted by neutron reaction, so a radiation application in an industrial scale should be developed in the future. Group A and Group MA1 can be burned by a thermal reactor, on the other hand Group MA2 should be burned by a fast reactor. P-T treatment can be optimized for the in-core and out-core system, respectively
Nuclear level densities with pairing and self-consistent ground-state shell effects
Arnould, M
1981-01-01
Nuclear level density calculations are performed using a model of fermions interacting via the pairing force, and a realistic single particle potential. The pairing interaction is treated within the BCS approximation with different pairing strength values. The single particle potentials are derived in the framework of an energy-density formalism which describes self-consistently the ground states of spherical nuclei. These calculations are extended to statistically deformed nuclei, whose estimated level densities include rotational band contributions. The theoretical results are compared with various experimental data. In addition, the level densities for several nuclei far from stability are compared with the predictions of a back-shifted Fermi gas model. Such a comparison emphasizes the possible danger of extrapolating to unknown nuclei classical level density formulae whose parameter values are tailored for known nuclei. (41 refs).
International Nuclear Information System (INIS)
Kerres, U.; Mack, G.; Palma, G.
1994-12-01
We propose the study of the phase transition in the scalar electroweak theory at finite temperature by a two-step method. It combines i) dimensional reduction to a 3-dimensional lattice theory via perturbative blockspin transformation, and ii) either further real space renormalization group transformations, or solution of gap equations, for the 3d lattice theory. A gap equation can be obtained by using the Peierls inequality to find the best quadratic approximation to the 3d action. This method avoids the lack of self consistency of the usual treatments which do not separate infrared and UV-problems by introduction of a lattice cutoff. The effective 3d lattice action could also be used in computer simulations. (orig.)
International Nuclear Information System (INIS)
Kerres, U.
1995-01-01
We propose the study of the phase transition in the scalar electroweak theory at finite temperature by a two-step method. It combines i) dimensional reduction to a 3-dimensional lattice theory via perturbative blockspin transformation, and ii) either further real space renormalization group transformations, or solution of gap equations, for the 3d lattice theory. A gap equation can be obtained by using the Peierls inequality to find the best quadratic approximation to the 3d action. This method avoids the lack of self consistency of the usual treatments which do not separate infrared and UV-problems by introduction of a lattice cutoff. The effective 3d lattice action could also be used in computer simulations. ((orig.))
Energy Technology Data Exchange (ETDEWEB)
Pillet, N.; Dupuis, M.; Hupin, G.; Berger, J.F. [DAM, CEA, Arpajon (France); Robin, C. [Western Michigan University, Department of Physics, Kalamazoo, MI (United States)
2017-03-15
The main objective of this paper is to review the state of the art of the multiparticle-multihole configuration mixing approach which was proposed and implemented using the Gogny interaction ∝ 10 years ago. Various theoretical aspects are re-analyzed when a Hamiltonian description is chosen: the link with exact many-body theories, the impact of truncations in the multiconfigurational space, the importance of defining single-particle orbitals which are consistent with the correlations introduced in the many-body wave function, the role of the self-consistency, and more practically the numerical convergence algorithm. Several applications done with the phenomenological effective Gogny interaction are discussed. Finally, future directions to extend and generalize the method are discussed. (orig.)
Self-consistent electrostatic potential due to trapped plasma in the magnetosphere
International Nuclear Information System (INIS)
Miller, R.H.; Khazanov, G.V.
1993-01-01
The authors address the problem of the steady state confinement of plasma in a magnetic flux tube. They construct a steady state distribution function, under the assumption of no waves or collisions, using the kinematic constants of the motion, total energy and magnetic moment. The local particle densities are shown to be integrals over the equatorial distribution function for the particle of concern. The electric potential is determined by the imposition of quasineutrality. The authors show that their self consistent model produces potential drops which are consistent with the kinetic energy of the equatorially trapped particles. They comment on earlier work of Alfven and Faelthammar, and for a bi-Maxwellian distribution compare the results of the present model with the Alfven and Faelthammar model
Self-consistent depth profiling and imaging of GaN-based transistors using ion microbeams
Energy Technology Data Exchange (ETDEWEB)
Redondo-Cubero, A., E-mail: andres.redondo@uam.es [IPFN, Instituto Superior Técnico, Campus Tecnológico e Nuclear, Universidade de Lisboa, 2686-953 Bobadela (Portugal); Departamento de Física Aplicada y Centro de Micro-Análisis de Materiales, Universidad Autónoma de Madrid, 28049 Madrid (Spain); Corregidor, V. [IPFN, Instituto Superior Técnico, Campus Tecnológico e Nuclear, Universidade de Lisboa, 2686-953 Bobadela (Portugal); Vázquez, L. [Instituto de Ciencia de Materiales de Madrid, Consejo Superior de Investigaciones Científicas, 28049 Madrid (Spain); Alves, L.C. [C2TN, Instituto Superior Técnico, Campus Tecnológico e Nuclear, Universidade de Lisboa, 2686-953 Bobadela (Portugal)
2015-04-01
Using an ion microprobe, a comprehensive lateral and in-depth characterization of a single GaN-based high electron mobility transistor is carried out by means of Rutherford backscattering spectrometry (RBS) in combination with particle induced X-ray emission (PIXE). Elemental distribution was obtained for every individual section of the device (wafer, gate and source contact), identifying the basic constituents of the transistor (including the detection of the passivant layer) and checking its homogeneity. A self-consistent analysis of each individual regions of the transistor was carried out with a simultaneous fit of RBS and PIXE spectra with two different beam conditions. Following this approach, the quantification of the atomic content and the layer thicknesses was successfully achieved overcoming the mass-depth ambiguity of certain elements.
Multifractality and quantum diffusion from self-consistent theory of localization
Energy Technology Data Exchange (ETDEWEB)
Suslov, I. M., E-mail: suslov@kapitza.ras.ru [Kapitza Institute for Physical Problems (Russian Federation)
2015-11-15
Multifractal properties of wave functions in a disordered system can be derived from self-consistent theory of localization by Vollhardt and Wölfle. A diagrammatic interpretation of results allows to obtain all scaling relations used in numerical experiments. The arguments are given that the one-loop Wegner result for a space dimension d = 2 + ϵ is exact, so the multifractal spectrum is strictly parabolical. The σ-models are shown to be deficient at the four-loop level and the possible reasons of that are discussed. The extremely slow convergence to the thermodynamic limit is demonstrated. The open question on the relation between multifractality and a spatial dispersion of the diffusion coefficient D(ω, q) is resolved in the compromise manner due to ambiguity of the D(ω, q) definition. Comparison is made with the extensive numerical material.
Self-consistent approach to x-ray reflection from rough surfaces
International Nuclear Information System (INIS)
Feranchuk, I. D.; Feranchuk, S. I.; Ulyanenkov, A. P.
2007-01-01
A self-consistent analytical approach for specular x-ray reflection from interfaces with transition layers [I. D. Feranchuk et al., Phys. Rev. B 67, 235417 (2003)] based on the distorted-wave Born approximation (DWBA) is used for the description of coherent and incoherent x-ray scattering from rough surfaces and interfaces. This approach takes into account the transformation of the modeling transition layer profile at the interface, which is caused by roughness correlations. The reflection coefficients for each DWBA order are directly calculated without phenomenological assumptions on their exponential decay at large scattering angles. Various regions of scattering angles are discussed, which show qualitatively different dependence of the reflection coefficient on the scattering angle. The experimental data are analyzed using the method developed
Raychaudhuri equation in the self-consistent Einstein-Cartan theory with spin-density
Fennelly, A. J.; Krisch, Jean P.; Ray, John R.; Smalley, Larry L.
1988-01-01
The physical implications of the Raychaudhuri equation for a spinning fluid in a Riemann-Cartan spacetime is developed and discussed using the self-consistent Lagrangian based formulation for the Einstein-Cartan theory. It was found that the spin-squared terms contribute to expansion (inflation) at early times and may lead to a bounce in the final collapse. The relationship between the fluid's vorticity and spin angular velocity is clarified and the effect of the interaction terms between the spin angular velocity and the spin in the Raychaudhuri equation investigated. These results should prove useful for studies of systems with an intrinsic spin angular momentum in extreme astrophysical or cosmological problems.
SELF-CONSISTENT LANGEVIN SIMULATION OF COULOMB COLLISIONS IN CHARGED-PARTICLE BEAMS
International Nuclear Information System (INIS)
QIANG, J.; RYNE, R.; HABIB, S.
2000-01-01
In many plasma physics and charged-particle beam dynamics problems, Coulomb collisions are modeled by a Fokker-Planck equation. In order to incorporate these collisions, we present a three-dimensional parallel Langevin simulation method using a Particle-In-Cell (PIC) approach implemented on high-performance parallel computers. We perform, for the first time, a fully self-consistent simulation, in which the FR-iction and diffusion coefficients are computed FR-om first principles. We employ a two-dimensional domain decomposition approach within a message passing programming paradigm along with dynamic load balancing. Object oriented programming is used to encapsulate details of the communication syntax as well as to enhance reusability and extensibility. Performance tests on the SGI Origin 2000 and the Cray T3E-900 have demonstrated good scalability. Work is in progress to apply our technique to intrabeam scattering in accelerators
Longitudinal halo in beam bunches with self-consistent 6-D distributions
International Nuclear Information System (INIS)
Gluckstern, R. L.; Fedotov, A. V.; Kurennoy, S. S.; Ryne, R. D.
1998-01-01
We have explored the formation of longitudinal and transverse halos in 3-D axisymmetric beam bunches by starting with a self-consistent 6-D phase space distribution. Stationary distributions allow us to study the halo development mechanism without being obscured by beam redistribution and its effect on halo formation. The beam is then mismatched longitudinally and/or transversely, and we explore the rate, intensity and spatial extent of the halos which form, as a function of the beam charge and the mismatches. We find that the longitudinal halo forms first because the longitudinal tune depression is more severe than the transverse one for elongated bunches and conclude that it plays a major role in halo formation
A self-consistent model for polycrystal deformation. Description and implementation
International Nuclear Information System (INIS)
Clausen, B.; Lorentzen, T.
1997-04-01
This report is a manual for the ANSI C implementation of an incremental elastic-plastic rate-insensitive self-consistent polycrystal deformation model based on (Hutchinson 1970). The model is furthermore described in the Ph.D. thesis by Clausen (Clausen 1997). The structure of the main program, sc m odel.c, and its subroutines are described with flow-charts. Likewise the pre-processor, sc i ni.c, is described with a flowchart. Default values of all the input parameters are given in the pre-processor, but the user is able to select from other pre-defined values or enter new values. A sample calculation is made and the results are presented as plots and examples of the output files are shown. (au) 4 tabs., 28 ills., 17 refs