Relativistic Hartree-Fock-Bogoliubov model for deformed nuclei
Ebran, J -P; Arteaga, D Pena; Vretenar, D
2010-01-01
The Relativistic Hartree-Fock-Bogoliubov model for axially deformed nuclei (RHFBz) is introduced. The model is based on an effective Lagrangian with density-dependent meson-nucleon couplings in the particle-hole channel, and the pairing part of the Gogny force is used in the pairing channel. The RHFBz quasiparticle equations are solved by expansion in the basis of a deformed harmonic oscillator. Illustrative RHFBz calculations are performed for Carbon, Neon and Magnesium isotopes. The effect of the explicitly including the pion field is investigated for binding energies, deformation parameters, and charge radii.
Ebran, J-P [CEA/DAM/DIF, F-91297 Arpajon (France); Khan, E; Arteaga, D Pena [Institut de Physique Nucleaire, University Paris-Sud, IN2P3-CNRS, F-91406 Orsay Cedex (France); Vretenar, D, E-mail: jean-paul.ebran@cea.fr [Physics Department, Faculty of Science, University of Zagreb, 10000 Zagreb (Croatia)
2011-09-16
The Relativistic Hartree-Fock-Bogoliubov model for axially deformed nuclei (RHFBz) is presented. The model involves a phenomenological Lagrangian with density-dependent meson-nucleon couplings in the particle-hole channel and the central part of the Gogny force in the particle-particle channel. The RHFBz equations are solved by expansion in the basis of a deformed harmonic oscillator. Illustrative RHFBz calculations are performed for Neon isotopes.
Bernardos, P. [Universidad de Cantabria, Departamento de Matematica Aplicada y Ciencias de la Computacion, 39005, Santander (Spain); Fomenko, V.N. [St Petersburg University for Railway Engineering, Department of Mathematics, 190031, St Petersburg (Russian Federation); Marcos, S.; Niembro, R. [Universidad de Cantabria, Departamento de Fisica Moderna, 39005, Santander (Spain); Lopez-Quelle, M. [Universidad de Cantabria, Departamento de Fisica Aplicada, 39005, Santander (Spain); Savushkin, L.N. [St Petersburg University for Telecommunications, Department of Physics, 191186, St Petersburg (Russian Federation)
2001-02-01
An effective nuclear model describing {omega}-, {rho}- and axial-mesons as gauge fields is applied to nuclear matter in the relativistic Hartree-Fock approximation. The isoscalar two-pion exchange is simulated by a scalar field s similar to that used in the conventional relativistic mean-field approach. Two more scalar fields are essential ingredients of the present treatment: the {sigma}-field, the chiral partner of the pion, and the {sigma}-field, the Higgs field for the {omega}-meson. Two versions of the model are used depending on whether the {sigma}-field is considered as a dynamical variable or 'frozen', by taking its mass as infinite. The model contains four free parameters in the first case and three in the second one which are fitted to the nuclear matter saturation conditions. The nucleon and meson effective masses, compressibility modulus and symmetry energy are calculated. The results prove the reliability of the Dirac-Hartree-Fock approach within the linear realization of the chiral symmetry. (author)
Momentum distribution of relativistic nuclei with Hartree-Fock mesonic correlations
Amaro, J.E. [Departamento de Fisica Moderna, Universidad de Granada, E-18071 Granada (Spain); Barbaro, M.B. [Dipartimento di Fisica Teorica, Universita di Torino and INFN, Sezione di Torino, Via P. Giuria 1, 10125 Torino (Italy); Departamento de Fisica Atomica, Molecular y Nuclear Universidad de Sevilla, Apdo. 1065, E-41080 Sevilla (Spain); Caballero, J.A. [Departamento de Fisica Atomica, Molecular y Nuclear Universidad de Sevilla, Apdo. 1065, E-41080 Sevilla (Spain); Donnelly, T.W. [Center for Theoretical Physics, Laboratory for Nuclear Science and Department of Physics Massachusetts Institute of Technology, Cambridge, MA 02139 (United States); Molinari, A. [Dipartimento di Fisica Teorica, Universita di Torino and INFN, Sezione di Torino, Via P. Giuria 1, 10125 Torino (Italy)
2002-12-01
The impact of Hartree-Fock correlations on the nuclear momentum distribution is studied in a fully relativistic one-boson-exchange model. Hartree-Fock equations are exactly solved to first order in the coupling constants. The renormalization of the Dirac spinors in the medium is shown to affect the momentum distribution, as opposed to what happens in the non-relativistic case. The unitarity of the model is shown to be preserved by the present renormalization procedure. (orig.)
Relativistic Brueckner-Hartree-Fock theory for finite nuclei
Shen, Shihang; Liang, Haozhao; Meng, Jie; Ring, Peter; Zhang, Shuangquan
2016-01-01
Starting with a bare nucleon-nucleon interaction, for the first time the full relativistic Brueckner-Hartree-Fock equations are solved for finite nuclei in a Dirac-Woods-Saxon basis. No free parameters are introduced to calculate the ground-state properties of finite nuclei. The nucleus $^{16}$O is investigated as an example. The resulting ground-state properties, such as binding energy and charge radius, are considerably improved as compared with the non-relativistic Brueckner-Hartree-Fock results and much closer to the experimental data. This opens the door for \\emph{ab initio} covariant investigations of heavy nuclei.
Excess Charge for Pseudo-relativistic Atoms in Hartree-Fock Theory
Dall'Acqua, Anna; Solovej, Jan Philip
2010-01-01
We prove within the Hartree-Fock theory of pseudo-relativistic atoms that the maximal negative ionization charge and the ionization energy of an atom remain bounded independently of the nuclear charge $Z$ and the fine structure constant $\\alpha$ as long as $Z\\alpha$ is bounded.......We prove within the Hartree-Fock theory of pseudo-relativistic atoms that the maximal negative ionization charge and the ionization energy of an atom remain bounded independently of the nuclear charge $Z$ and the fine structure constant $\\alpha$ as long as $Z\\alpha$ is bounded....
Excess Charge for Pseudo-relativistic Atoms in Hartree-Fock Theory
Dall'Acqua, Anna; Solovej, Jan Philip
2010-01-01
We prove within the Hartree-Fock theory of pseudo-relativistic atoms that the maximal negative ionization charge and the ionization energy of an atom remain bounded independently of the nuclear charge $Z$ and the fine structure constant $\\alpha$ as long as $Z\\alpha$ is bounded.......We prove within the Hartree-Fock theory of pseudo-relativistic atoms that the maximal negative ionization charge and the ionization energy of an atom remain bounded independently of the nuclear charge $Z$ and the fine structure constant $\\alpha$ as long as $Z\\alpha$ is bounded....
Complete equation of state for neutron stars using the relativistic Hartree-Fock approximation
Miyatsu, Tsuyoshi; Cheoun, Myung-Ki [Department of Physics, Soongsil University, Seoul 156-743 (Korea, Republic of); Yamamuro, Sachiko; Nakazato, Ken' ichiro [Department of Physics, Faculty of Science and Technology, Tokyo University of Science (TUS), Noda 278-8510 (Japan)
2014-05-02
We construct the equation of state in a wide-density range for neutron stars within relativistic Hartree-Fock approximation. The properties of uniform and nonuniform nuclear matter are studied consistently. The tensor couplings of vector mesons to baryons due to exchange contributions (Fock terms) are included, and the change of baryon internal structure in matter is also taken into account using the quark-meson coupling model. The Thomas-Fermi calculation is adopted to describe nonuniform matter, where the lattice of nuclei and the neutron drip out of nuclei are considered. Even if hyperons exist in the core of a neutron star, we obtain the maximum neutron-star mass of 1.95M{sub ⊙}, which is consistent with the recently observed massive pulsar, PSR J1614-2230. In addition, the strange vector (φ) meson also plays a important role in supporting a massive neutron star.
Pairing phase transition: A Finite-Temperature Relativistic Hartree-Fock-Bogoliubov study
Li, Jia Jie; Long, Wen Hui; Van Giai, Nguyen
2015-01-01
Background: The relativistic Hartree-Fock-Bogoliubov (RHFB) theory has recently been developed and it provides a unified and highly predictive description of both nuclear mean field and pairing correlations. Ground state properties of finite nuclei can accurately be reproduced without neglecting exchange (Fock) contributions. Purpose: Finite-temperature RHFB (FT-RHFB) theory has not yet been developed, leaving yet unknown its predictions for phase transitions and thermal excitations in both stable and weakly bound nuclei. Method: FT-RHFB equations are solved in a Dirac Woods-Saxon (DWS) basis considering two kinds of pairing interactions: finite or zero range. Such a model is appropriate for describing stable as well as loosely bound nuclei since the basis states have correct asymptotic behaviour for large spatial distributions. Results: Systematic FT-RH(F)B calculations are performed for several semi-magic isotopic/isotonic chains comparing the predictions of a large number of Lagrangians, among which are PK...
Error estimates for the Skyrme-Hartree-Fock model
Erler, J
2014-01-01
There are many complementing strategies to estimate the extrapolation errors of a model which was calibrated in least-squares fits. We consider the Skyrme-Hartree-Fock model for nuclear structure and dynamics and exemplify the following five strategies: uncertainties from statistical analysis, covariances between observables, trends of residuals, variation of fit data, dedicated variation of model parameters. This gives useful insight into the impact of the key fit data as they are: binding energies, charge r.m.s. radii, and charge formfactor. Amongst others, we check in particular the predictive value for observables in the stable nucleus $^{208}$Pb, the super-heavy element $^{266}$Hs, $r$-process nuclei, and neutron stars.
The Gogny-Hartree-Fock-Bogoliubov nuclear-mass model
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.)
RONG; Jian; MA; Zhongyu
2004-01-01
The relativistic microscopic optical potential in the asymmetric nuclear matter is studied in the framework of the Dirac Brueckner-Hartree-Fock method. A new decomposition of the Dirac structure of the nuclear self-energy in nuclear matter is adopted. The self-energy of a nucleon with E＞ 0 in nuclear matter is calculated with the G matrix in the Hartree-Fock approach. The optical potential of a nucleon in the nuclear medium is identified with the nucleon self-energy. The energy and asymmetric parameter dependence of the relativistic optical potentials for proton and neutron are discussed. The resulting Schroedinger equivalent potentials have reasonable behaviors of the energy dependence. The asymmetric parameter dependence of relativistic optical potentials and Schroedinger potentials are emphasized.
Nuclear relativistic Hartree-Fock calculations including pions interacting with a scalar field
Marcos, S.; Lopez-Quelle, M.; Niembro, R.; Savushkin, L. N. [Departamento de Fisica Moderna, Universidad de Cantabria, Santander (Spain); Departamento de Fisica Aplicada, Universidad de Cantabria, Santander (Spain); Departamento de Fisica Moderna, Universidad de Cantabria, Santander (Spain); Department of Physics, St. Petersburg University for Telecommunications, St. Petersburg (Russian Federation)
2012-10-20
The effect of pions on the nuclear shell structure is analyzed in a relativistic Hartree-Fock approximation (RHFA). The Lagrangian includes, in particular, a mixture of {pi}N pseudoscalar (PS) and pseudovector (PV) couplings, self-interactions of the scalar field {sigma} and a {sigma} - {pi} interaction that dresses pions with an effective mass (m*{sub {pi}}). It is found that an increase of m*{sub {pi}} strongly reduces the unrealistic effect of pions, keeping roughly unchanged their contribution to the total binding energy.
Hu, Jinniu; Shen, Hong
2016-01-01
We study the properties of nuclear matter with lattice nucleon-nucleon ($NN$) potential in the relativistic Brueckner-Hartree-Fock (RBHF) theory. To use this potential in such a microscopic many-body theory, we firstly have to construct a one-boson-exchange potential (OBEP) based on the latest lattice $NN$ potential. Three mesons, pion, $\\sigma$ meson, and $\\omega$ meson, are considered. Their coupling constants and cut-off momenta are determined by fitting the on-shell behaviors and phase shifts of the lattice force, respectively. Therefore, we obtain two parameter sets of the OBEP potential (named as LOBEP1 and LOBEP2) with these two fitting ways. We calculate the properties of symmetric and pure neutron matter with LOBEP1 and LOBEP2. In non-relativistic Brueckner-Hartree-Fock case, the binding energies of symmetric nuclear matter are around $-3$ and $-5$ MeV at saturation densities, while it becomes $-8$ and $-12$ MeV in relativistic framework with $^1S_0,~^3S_1,$ and $^3D_1$ channels using our two paramet...
Pion tensor force and nuclear binding energy in the relativistic Hartree-Fock formalism
Marcos, S.; López-Quelle, M.; Niembro, R.; Savushkin, L. N.
2014-03-01
The binding energies of several isotopic families are studied within the relativistic Hartree-Fock approximation with the pseudovector coupling for the πN vertex, to find out a suitable strength for the effective pion tensor force (EPTF). An approximation for determining separately the contributions of the central and tensor forces generated by pion is considered. The results for heavy nuclei indicate that a realistic strength for the EPTF is smaller than a half of that appearing in the OPEP. This conclusion also applies to the results for the single-particle energies. Besides, it has been found that there is a genuine relativistic contribution of the EPTF in nuclear matter which is small but significant.
Pseudospin symmetry in finite nuclei within the relativistic Hartree-Fock framework
Lopez-Quelle, M [Departamento de Fisica Aplicada, Universidad de Cantabria, E-39005 Santander (Spain); Savushkin, L N [Department of Physics, St Petersburg University for Telecommunications, 191186 St Petersburg (Russian Federation); Marcos, S [Departamento de Fisica Moderna, Universidad de Cantabria, E-39005 Santander (Spain); Niembro, R [Departamento de Fisica Moderna, Universidad de Cantabria, E-39005 Santander (Spain)
2005-10-01
In the present work, we analyse the behaviour of the pseudospin symmetry (PSS) in heavy nuclei ({sup 208}Pb) in the framework of the relativistic Hartree-Fock approximation (RHFA). The quasidegeneracy of the pseudospin partners and the similarity of the small F components of their respective Dirac spinors have a somewhat lower degree of accuracy than in the relativistic mean field approximation (RMFA). Both properties improve when the number of nodes of the small component increases, as happens in the RMFA. The behaviour of the single-particle potentials appearing in the Dirac equation of the pseudospin partners is analysed. There is no dominance of the pseudocentrifugal barrier (PCB) compared to the pseudospin-orbit potential (PSOP). In the RHFA, the PSS is an approximately satisfied symmetry in nuclei and its dynamical character is reinforced with respect to the RMFA.
A finite-temperature Hartree-Fock code for shell-model Hamiltonians
Bertsch, G. F.; Mehlhaff, J. M.
2016-10-01
The codes HFgradZ.py and HFgradT.py find axially symmetric minima of a Hartree-Fock energy functional for a Hamiltonian supplied in a shell model basis. The functional to be minimized is the Hartree-Fock energy for zero-temperature properties or the Hartree-Fock grand potential for finite-temperature properties (thermal energy, entropy). The minimization may be subjected to additional constraints besides axial symmetry and nucleon numbers. A single-particle operator can be used to constrain the minimization by adding it to the single-particle Hamiltonian with a Lagrange multiplier. One can also constrain its expectation value in the zero-temperature code. Also the orbital filling can be constrained in the zero-temperature code, fixing the number of nucleons having given Kπ quantum numbers. This is particularly useful to resolve near-degeneracies among distinct minima.
Method of renormalization potential for one model of Hartree-Fock-Slater type
Zasorin, Y V
2002-01-01
A new method of the potential renormalization for the quasiclassical model of the Hartree-Fock-Slater real potential is proposed. The method makes it possible to easily construct the wave functions and contrary to the majority od similar methods it does not require the knowledge of the real-type potential
Δ (1232 ) effects in density-dependent relativistic Hartree-Fock theory and neutron stars
Zhu, Zhen-Yu; Li, Ang; Hu, Jin-Niu; Sagawa, Hiroyuki
2016-10-01
The density-dependent relativistic Hartree-Fock (DDRHF) theory is extended to include Δ isobars for the study of dense nuclear matter and neutron stars. To this end, we solve the Rarita-Schwinger equation for spin-3/2 particle. Both the direct and exchange terms of the Δ isobars' self-energies are evaluated in detail. In comparison with the relativistic mean field theory (Hartree approximation), a weaker parameter dependence is found for DDRHF. An early appearance of Δ isobars is recognized at ρB˜0.28 fm-3, comparable with that of hyperons. Also, we find that the Δ isobars' softening of the equation of state is mainly due to the reduced Fock contributions from the coupling of the isoscalar mesons, while the pion contributions are negligibly small. We finally conclude that with typical parameter sets, neutron stars with Δ isobars in their interiors could be as heavy as the two massive pulsars whose masses are precisely measured, with slightly smaller radii than normal neutron stars.
$\\Delta$ (1232) effects in density-dependent relativistic Hartree-Fock theory and neutron stars
Zhu, Zhen-Yu; Hu, Jin-Niu; Sagawa, Hiroyuki
2016-01-01
The density-dependent relativistic Hartree-Fock (DDRHF) theory is extended to include $\\Delta$-isobars for the study of dense nuclear matter and neutron stars. To this end, we solve the Rarita-Schwinger equation for spin-3/2 particle. Both the direct and exchange terms of the $\\Delta$-isobars' self-energies are evaluated in details. In comparison with the relativistic mean field theory (Hartree approximation), a weaker parameter dependence is found for DDRHF. An early appearance of $\\Delta$-isobars is recognized at $\\rho_B\\sim0.27$fm$^{-3}$, comparable with that of hyperons. Also, we find that the $\\Delta$-isobars' softening of the equation of state is found to be mainly due to the reduced Fock contributions from the coupling of the isoscalar mesons, while the pion contributions are found negligibly small. We finally conclude that with typical parameter sets, neutron stars with $\\Delta$-isobars in their interiors could be as heavy as the two massive pulsars whose masses are precisely measured, with slightly s...
Kambe, Takahide; Saito, Koichi
2016-01-01
As the interior density of a neutron star can become very high, it has been expected and discussed that quark matter may exist inside it. To describe the transition from hadron to quark phases (and vice versa), there are mainly two methods; one is the first-order phase transition, and the other is the crossover phenomenon. In the present study, using the flavor-SU (3) NJL model with the vector coupling interaction, we have calculated the equation of state for the quark phase at high density. Furthermore, for the hadron phase at low density, we have used two kinds of the equations of state; one is a relatively soft one by the QHD model, and the other is a stiff one calculated with relativistic Brueckner-Hartree-Fock approximation. Using those equations of state for the two phases, we have investigated the influence of various choices of parameters concerning the crossover region on the mass and radius of a neutron star.
Phase structure of the massive chiral Gross-Neveu model from Hartree-Fock
Boehmer, Christian; Kraus, Sebastian; Thies, Michael
2008-01-01
The phase diagram of the massive chiral Gross-Neveu model (the massive Nambu-Jona-Lasinio model in 1+1 dimensions) is constructed. In the large N limit, the Hartree-Fock approach can be used. We find numerically a chiral crystal phase separated from a massive Fermi gas phase by a 1st order transition. Using perturbation theory, we also construct the critical sheet where the homogeneous phase becomes unstable in a 2nd order transition. A tricritical curve is located. The phase diagram is mapped out as a function of fermion mass, chemical potential and temperature and compared with the one of the discrete chiral Gross-Neveu model. As a by-product, we illustrate the crystal structure of matter at zero temperature for various densities and fermion masses.
Spiral magnetic phases on the Kondo Lattice Model: A Hartree-Fock approach
Costa, N. C.; Lima, J. P.; dos Santos, Raimundo R.
2017-02-01
We study the Kondo Lattice Model (KLM) on a square lattice through a Hartree-Fock approximation in which the local spins are treated semi-classically, in the sense that their average values are modulated by a magnetic wavevector Q while they couple with the conduction electrons through fermion operators. In this way, we obtain a ground state phase diagram in which spiral magnetic phases (in which the wavevector depends on the coupling constants and on the density) interpolate between the low-density ferromagnetic phase and the antiferromagnetic phase at half filling; within small regions of the phase diagram commensurate magnetic phases can coexist with Kondo screening. We have also obtained 'Doniach-like' diagrams, showing the effect of temperature on the ground state phases, and established that for some ranges of the model parameters (the exchange coupling and conduction electron density) the magnetic wavevector changes with temperature, either continuously or abruptly (e.g., from spiral to ferromagnetic).
Exploration of (super-)heavy elements using the Skyrme-Hartree-Fock model
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.)
Hartree-Fock and Random Phase Approximation theories in a many-fermion solvable model
Co', Giampaolo
2016-01-01
We present an ideal system of interacting fermions where the solutions of the many-body Schroedinger equation can be obtained without making approximations. These exact solutions are used to test the validity of two many-body effective approaches, the Hartree-Fock and the Random Phase Approximation theories. The description of the ground state done by the effective theories improves with increasing number of particles.
Marcos, S [Departamento de FIsica Moderna, Universidad de Cantabria, E-39005 Santander (Spain); Savushkin, L N [Department of Physics, St Petersburg University for Telecommunications, 191065 St Petersburg (Russian Federation); Fomenko, V N [Department of Mathematics, St Petersburg University for Railway Engineering, 190031 St Petersburg (Russian Federation); Lopez-Quelle, M [Departamento de FIsica Aplicada, Universidad de Cantabria, E-39005 Santander (Spain); Niembro, R [Departamento de FIsica Moderna, Universidad de Cantabria, E-39005 Santander (Spain)
2004-06-01
An exact method is suggested to treat the nonlinear self-interactions (NLSI) in the relativistic Hartree-Fock (RHF) approach for nuclear systems. We consider here the NLSI constructed from the relativistic scalar nucleon densities including products of six and eight fermion fields. This type of NLSI corresponds to the zero-range limit of the standard cubic and quartic self-interactions of the scalar field. The method to treat the NLSI uses the Fierz transformation, which enables one to express the exchange (Fock) components in terms of the direct (Hartree) ones. The method is applied to nuclear matter and finite nuclei. It is shown that, in the RHF formalism, the NLSI, which are explicitly isovector-independent, generate scalar, vector and tensor nucleon self-energies with a strong isovector dependence. This strong isovector structure of the self-energies is due to the exchange terms of the RHF method. Calculations are carried out with a parametrization containing five free parameters. The model allows a description of both types of systems compatible with experimental data.
Staker, Joshua T
2013-01-01
We make numerical comparison of spectra from angular-momentum projection on Hartree-Fock states with spectra from configuration-interaction nuclear shell-model calculations, all carried out in the same model spaces (in this case the sd, lower pf, and p-sd_5/2 shells) and using the same input Hamiltonians. We find, unsurprisingly, that the low-lying excitation spectra for rotational nuclides are well reproduced, but the spectra for vibrational nuclides, and more generally the complex specta for odd-A and odd-odd nuclides are less well reproduced in detail.
Application of a solvable model to test the accuracy of the time-dependent Hartree-Fock method
Bouayad, N. [Blida Univ. (Algeria). Inst. de Phys.; Zettili, N. [Blida Univ. (Algeria). Inst. de Phys.]|[Department of Physics, King Fahd University of Petroleum and Minerals, Dhahran 31261 (Saudi Arabia)
1996-11-11
This work deals with the application of a solvable model to study the accuracy of a nuclear many-body approximation method. Using a new exactly solvable model, we carry out here a quantitative test of the accuracy of the time-dependent Hartree-Fock (TDHF) method. The application of the TDHF method to the model reveals that the model is suitable for describing various forms of collective motion: harmonic and anharmonic oscillations as well as rotations. We then show that, by properly quantizing the TDHF results, the TDHF approximation method yields energy spectra that are in very good agreement with their exact counterparts. This work shows that the model offers a rich and comprehensive framework for studying the various aspects of the TDHF method and also for assessing quantitatively its accuracy. (orig.).
Application of a solvable model to test the accuracy of the time-dependent Hartree-Fock method
Bouayad, Nouredine; Zettili, Nouredine
1996-02-01
This work deals with the application of a solvable model to study the accuracy of a nuclear many-body approximation method. Using a new exactly solvable model, we carry out here a quantitative test of the accuracy of the time-dependent Hartree-Fock (TDHF) method. The application of the TDHF method to the model reveals that the model is suitable for describing various forms of collective motion: harmonic and anharmonic oscillations as well as rotations. We then show that, by properly quantizing the TDHF results, the TDHF approximation method yields energy spectra that are in very good agreement with their exact counterparts. This work shows that the model offers a rich and comprehensive framework for studying the various aspects of the TDHF method and also for assessing quantitatively its accuracy.
He, Liming; Zhu, Yunxia; Zhang, Meng; Tu, Yaoquan
2011-11-01
We present a new second-order representation of the relativistic Hartree-Fock equation, which can be solved by the standard Hartree-Fock technique. An alternative reduction for the magnetic part of the Breit interaction is presented in an explicit expression. A corresponding program has been developed, which improves significantly the scaled linear mesh introduced by Herman and Skillman. The structures for a number of atoms and ions are calculated and the agreement of our results with those published is excellent. We evaluate the fine-structure intervals of nd(n = 3-40) Rydberg series for sodium. The inverted fine-structure splitting values are obtained directly as the differences of eigenvalues obtained from a self-consistent field procedure. Taking into account the Gaunt effect enables the accuracy of the calculation to be substantially improved. The complete treatments reproduce very well the inverted fine structures along the Rydberg series and the relative difference between the present results and the experiments does not exceed 4.4%.
Buica, Gabriela; 10.1016/j.jqsrt.2007.05.004
2013-01-01
We theoretically study multiphoton ionization of Mg in the circularly as well as the linearly polarized laser fields. Specifically two-, three-, and four-photon ionization cross sections from the ground and first excited states are calculated as a function of photon energy. Calculations are performed using the frozen-core Hartree-Fock and also the model potential approaches and the results are compared. We find that the model potential approach provide results as good as or even slightly better than those by the frozen-core Hartree-Fock approach. We also report the relative ratios of the ionization cross sections by the circularly and linearly polarized laser fields as a function of photon energy, which exhibit clear effects of electron correlations.
Bouazza, Safa; Palmeri, Patrick; Quinet, Pascal
2017-09-01
We present a semi-empirical determination of Mo II radiative parameters in a wide wavelength range 1716-8789 Å. Our fitting procedure to experimental oscillator strengths available in the literature permits us to provide reliable values for a large number of Mo II lines, predicting previously unmeasured oscillator strengths of lines involving 4d45p and 4d35s5p odd-parity configurations. The extracted transition radial integral values are compared with ab-initio calculations: on average they are 0.88 times the values obtained with the basic pseudo-relativistic Hartree Fock method and they agree well when core polarization effects are included. When making a survey of our present and previous studies and including also those given in the literature we observe as general trends a decreasing of transition radial integral values with filling nd shells of the same principal quantum numbers for ndk(n + 1)s → ndk(n + 1)p transitions.
GUO Lu; ZHAO En-Guang; SAKATA Fumihiko
2003-01-01
Ground-state.properties of C, O, and Ne isotopes are described in the framework of Hartree-FockBogoliubov theory with density-dependent finite-range Gogny interaction D1S. We include all the contributions to the Hartree-Fock and pairing field arising from Gogny and Coulomb interaction as well as the center of mass correction in the numerical calculations. These ground-state properties of C, O, and Ne isotopes are compared with available experimental results, Hartree-Fock plus BCS, shell model and relativistic Hartree-Bogoliubov calculations. The agreement between experiments and our theoretical results is pretty well. The predicted drip-line is dependent strongly on the model and effective interaction due to their sensitivity to various theoretical details. The calculations predict no evidence for halo structure predicted for C, O, and Ne isotopes in a previous RHB study.
GUOLu; ZHAOEn-Guang; SAKATAFumihiko
2003-01-01
Ground-state properties of C, O, and Ne isotopes are described in the framework of Hartree-Fock-Bogoliubov theory with density-dependent finite-range Gogny interaction D1S. We include all the contributions to the Hartree-Fock and pairing feld arising from Gogny and Coulomb interaction as well as the center of mass correction in the numerical calcu/ations. These ground-state properties of C, O, and Ne isotopes are compared with available experimental results, Hartree-Fock plus BCS, shell model and relativistic Hartree--Bogoliubov calculations. The agreement between experiments and our theoretical results is pretty well. The predicted drip-line is dependent strongly on the model and effective interaction due to their sensitivity to various theoretical details. The calculations predict no evidence for halo structure predicted for C,O, and Ne isotopes in a previous RHB study.
Predicting bond strength from a single Hartree-Fock ground state using the localized pair model.
Hennessey, Dylan C; Sheppard, Brendan J H; Mackenzie, Dalton E C K; Pearson, Jason K
2014-12-14
We present an application of the recently introduced Localized Pair Model (LPM) [Z. A. Zielinksi and J. K. Pearson, Comput. Theor. Chem., 2013, 1003, 7990] to characterize and quantify properties of the chemical bond in a series of substituted benzoic acid molecules. By computing interelectronic distribution functions for doubly-occupied Edmiston-Ruedenberg localized molecular orbitals (LMOs), we show that chemically intuitive electron pairs may be uniquely classified and bond strength may be predicted with remarkable accuracy. Specifically, the HF/u6-311G(d,p) level (where u denotes a complete uncontraction of the basis set) is used to generate the relevant LMOs and their respective interelectronic distribution functions can be linearly correlated to the well-known Hammett σp or σm parameters with near-unity correlation coefficients.
Gundra, Kondayya
2011-01-01
Pariser-Parr-Pople (P-P-P) model Hamiltonian is employed frequently to study the electronic structure and optical properties of $\\pi$-conjugated systems. In this paper we describe a Fortran 90 computer program which uses the P-P-P model Hamiltonian to solve the Hartree-Fock (HF) equation for infinitely long, one-dimensional, periodic, $\\pi$-electron systems. The code is capable of computing the band structure, as also the linear optical absorption spectrum, by using the tight-binding (TB) and the HF methods. Furthermore, using our program the user can solve the HF equation in the presence of a finite external electric field, thereby, allowing the simulation of gated systems. We apply our code to compute various properties of polymers such as $trans$-polyacetylene ($t$-PA), poly-\\emph{para}-phenylene (PPP), and armchair and zigzag graphene nanoribbons, in the infinite length limit.
On Blowup for time-dependent generalized Hartree-Fock equations
Hainzl, Christian; Lewin, Mathieu; Schlein, Benjamin
2009-01-01
We prove finite-time blowup for spherically symmetric and negative energy solutions of Hartree-Fock and Hartree-Fock-Bogoliubov type equations, which describe the evolution of attractive fermionic systems (e. g. white dwarfs). Our main results are twofold: First, we extend the recent blowup result of [Hainzl and Schlein, Comm. Math. Phys. \\textbf{287} (2009), 705--714] to Hartree-Fock equations with infinite rank solutions and a general class of Newtonian type interactions. Second, we show the existence of finite-time blowup for spherically symmetric solutions of a Hartree-Fock-Bogoliubov model, where an angular momentum cutoff is introduced. We also explain the key difficulties encountered in the full Hartree-Fock-Bogoliubov theory.
Constrained Hartree-Fock and quasi-spin projection
Cambiaggio, M. C.; Plastino, A.; Szybisz, L.
1980-08-01
The constrained Hartree-Fock approach of Elliott and Evans is studied in detail with reference to two quasi-spin models, and their predictions compared with those arising from a projection method. It is found that the new approach works fairly well, although limitations to its applicability are encountered.
Kondayya, Gundra; Shukla, Alok
2012-03-01
Pariser-Parr-Pople (P-P-P) model Hamiltonian is employed frequently to study the electronic structure and optical properties of π-conjugated systems. In this paper we describe a Fortran 90 computer program which uses the P-P-P model Hamiltonian to solve the Hartree-Fock (HF) equation for infinitely long, one-dimensional, periodic, π-electron systems. The code is capable of computing the band structure, as also the linear optical absorption spectrum, by using the tight-binding and the HF methods. Furthermore, using our program the user can solve the HF equation in the presence of a finite external electric field, thereby, allowing the simulation of gated systems. We apply our code to compute various properties of polymers such as trans-polyacetylene, poly- para-phenylene, and armchair and zigzag graphene nanoribbons, in the infinite length limit. Program summaryProgram title: ppp_bulk.x Catalogue identifier: AEKW_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEKW_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.: 87 464 No. of bytes in distributed program, including test data, etc.: 2 046 933 Distribution format: tar.gz Programming language: Fortran 90 Computer: PCs and workstations Operating system: Linux, Code was developed and tested on various recent versions of 64-bit Fedora including Fedora 14 (kernel version 2.6.35.12-90). Classification: 7.3 External routines: This program needs to link with LAPACK/BLAS libraries compiled with the same compiler as the program. For the Intel Fortran Compiler we used the ACML library version 4.4.0, while for the gfortran compiler we used the libraries supplied with the Fedora distribution. Nature of problem: The electronic structure of one-dimensional periodic π-conjugated systems is an intense area of research at
Nakajima, Yuya; Seino, Junji; Nakai, Hiromi
2016-05-10
An analytical energy gradient for the spin-dependent general Hartree-Fock method based on the infinite-order Douglas-Kroll-Hess (IODKH) method was developed. To treat realistic systems, the local unitary transformation (LUT) scheme was employed both in energy and energy gradient calculations. The present energy gradient method was numerically assessed to investigate the accuracy in several diatomic molecules containing fifth- and sixth-period elements and to examine the efficiency in one-, two-, and three-dimensional silver clusters. To arrive at a practical calculation, we also determined the geometrical parameters of fac-tris(2-phenylpyridine)iridium and investigated the efficiency. The numerical results confirmed that the present method describes a highly accurate relativistic effect with high efficiency. The present method can be a powerful scheme for determining geometries of large molecules, including heavy-element atoms.
Bassem, Y El
2016-01-01
In a previous work [Int. J. Mod. Phys. E 24, 1550073 (2015)], hereafter referred as paper I, we have investigated the ground-state properties of Nd, Ce and Sm isotopes within Hartree-Fock-Bogoliubov method with SLy5 skyrme force in which the pairing strength has been generalized with a new proposed formula. However, that formula is more appropriate for the region of Nd. In this work, we have studied the ground-state properties of both even-even and odd Mo and Ru isotopes. For this, we have used Hartree- Fock-Bogoliubov method with SLy4 skyrme force, and a new formula of the pairing strength which is more accurate for this region of nuclei. The results have been compared with available experimental data, the results of Hartree-Fock-Bogoliubov calculations based on the D1S Gogny effective nucleon-nucleon interaction and predictions of some nuclear models such as Finite Range Droplet Model (FRDM) and Relativistic Mean Field (RMF) theory.
Aerts, Patrick Johan Coenraad
1986-01-01
Computational Theoretical Chemnistry is a research area which, as far as electronic structure problems are concerned, encompasses essentially the development of theoretically sound, yet computionally feasable quantum mechanical models for atoms melecules and the solid state. ... Zie: Introduction
Lewin, Mathieu
2011-01-01
In a recent paper published in Nonlinear Analysis: Theory, Methods & Applications, C. Argaez and M. Melgaard studied excited states for pseudo-relativistic multi-configuration methods. Their paper follows a previous work of mine in the non-relativistic case (Arch. Rat. Mech. Anal., 171, 2004). The main results of the paper of C. Argaez and M. Melgaard are correct, but the proofs are both wrong and incomplete.
Norman, Patrick; Schimmelpfennig, Bernd; Ruud, Kenneth;
2002-01-01
A systematic investigation of a hierarchy of methods for including relativistic effects in the calculation of linear and nonlinear optical properties was carried out. The simple ECP method and the more involved spin-averaged Douglas-Kroll approximation were compared to benchmark results obtained ...
Ground state properties of even-even and odd Nd,Ce and Sm isotopes in Hartree-Fock-Bogoliubov method
Bassem, Younes El
2015-01-01
In this work, we have studied ground-state properties of both even-even and odd Nd isotopes within Hartree-Fock-Bogoliubov method with SLy5 Skyrme force in which the pairing strength has been generalized with a new proposed formula. We calculated bind- ing energies, two-neutron separation energies, quadrupole deformation, charge, neutron and proton radii. Similar calculations have been carried out for Ce and Sm in order to verify the validity of our pairing strength formula. The results have been compared with available experimental data, the results of Hartree-Fock-Bogoliubov calculations based on the D1S Gogny effective nucleon-nucleon interaction and predictions of some nuclear models such as Finite Range Droplet Model (FRDM) and Relativistic Mean Field (RMF) theory.
Properties of the periodic Hartree-Fock minimizer
Ghimenti, Marco
2008-01-01
We study the periodic Hartree-Fock model used for the description of electrons in a crystal. The existence of a minimizer was previously shown by Catto, Le Bris and Lions (Ann. Inst. H. Poincare Anal. Non Lineaire} 18 (2001), no.6, 687--760). We prove in this paper that any minimizer is necessarily a projector and that it solves a certain nonlinear equation, similarly to the atomic case. In particular we show that the Fermi level is either empty or totally filled.
Misfits in Skyrme-Hartree-Fock
Erler, J; Reinhard, P -G
2010-01-01
We address very briefly five critical points in the context of the Skyrme-Hartree-Fock (SHF) scheme: 1) the impossibility to consider it as an interaction, 2) a possible inconsistency of correlation corrections as, e.g., the center-of-mass correction, 3) problems to describe the giant dipole resonance (GDR) simultaneously in light and heavy nuclei, 4) deficiencies in the extrapolation of binding energies to super-heavy elements (SHE), and 5) a yet inappropriate trend in fission life-times when going to the heaviest SHE. While the first two points have more a formal bias, the other three points have practical implications and wait for solution.
Hartree-Fock Cluster Study of Interstitial Transition Metals in Silicon
Broer, R.; Aissing, G.; Nieuwpoort, W.C.; Feiner, L.F.
1986-01-01
Results are presented of a Hartree-Fock cluster study of interstitial Ti, V, Cr, and Mn impurities in silicon. A Si10 cluster models the nearest Si atoms around a tetrahedral interstitial site in crystalline Si. The dangling bonds of the Si atoms are saturated by hydrogens. The effect of the Si core
Hartree-Fock Cluster Study of Interstitial Transition Metals in Silicon
Broer, R.; Aissing, G.; Nieuwpoort, W.C.; Feiner, L.F.
Results are presented of a Hartree-Fock cluster study of interstitial Ti, V, Cr, and Mn impurities in silicon. A Si10 cluster models the nearest Si atoms around a tetrahedral interstitial site in crystalline Si. The dangling bonds of the Si atoms are saturated by hydrogens. The effect of the Si core
Koopmans' theorem in statistical Hartree-Fock theory
Pain, Jean-Christophe
2011-01-01
In this short paper, the validity of Koopmans' theorem in the Hartree-Fock theory at non-zero temperature (Hartree-Fock statistical theory) is investigated. It is shown that Koopmans' theorem does not apply in the grand-canonical ensemble, due to a missing contribution to the energy proportional to the interaction between two electrons belonging to the same orbital. Hartree-Fock statistical theory has also been applied in the canonical ensemble [Blenski et al., Phys. Rev. E 55, R4889 (1997)] for the purpose of photo-absorption calculations. In that case, the Hartree-Fock self-consistent-field equations are derived in the super-configuration approximation. It is shown that Koopmans' theorem does not hold in the canonical ensemble, but that a restricted version of the theorem can be obtained, by assuming that a particular quantity multiplying the interaction matrix element in the expression of the energy does not change during the removal of an electron.
A Hartree-Fock-Bogoliubov mass formula
Samyn, M; Heenen, P H; Pearson, J M; Tondeur, F
2002-01-01
In order to have more reliable predictions of nuclear masses at the neutron drip line, we here go beyond the recent mass formula HFBCS-1 and present a new mass formula, HFB-1, based on the Hartree-Fock-Bogoliubov method. As with the HFBCS-1 mass formula, we use a 10-parameter Skyrme force along with a 4-parameter delta-function pairing force and a 2-parameter phenomenological Wigner term. However, with the original HFBCS-1 Skyrme force (MSk7), the rms error becomes unacceptably large and a new force fit is required. With the isoscalar and isovector effective masses constrained to be equal, the remaining 15 degrees of freedom are fitted to the masses of all the 1754 measured nuclei with A>=16, |N-Z|>2 given in the 1995 Audi-Wapstra compilation. The rms error with respect to the masses of all the 1888 measured nuclei with Z,N>=8 is 0.764 MeV. A complete mass table, HFB-1 (available on the Web), has been constructed, giving all nuclei lying between the two drip lines over the range Z,N>=8 and Z<=120. A compar...
Optimized $\\delta$ expansion for relativistic nuclear models
Krein, G I; Peres-Menezes, D; Nielsen, M; Pinto, M B
1998-01-01
The optimized $\\delta$-expansion is a nonperturbative approach for field theoretic models which combines the techniques of perturbation theory and the variational principle. This technique is discussed in the $\\lambda \\phi^4$ model and then implemented in the Walecka model for the equation of state of nuclear matter. The results obtained with the $\\delta$ expansion are compared with those obtained with the traditional mean field, relativistic Hartree and Hartree-Fock approximations.
Investigation of Properties of Exotic Nuclei in Non-relativistic and Relativistic Models
2001-01-01
Properties of exotic nuclei are described by non-relativistic and relativistic models. The relativistic mean field theory predicts one proton halo in 26,27,28P and two proton halos in 27,28,29S, recently, one proton halo in 26,27,28P has been found experimentally in MSU lab. The relativistic Hartree-Fock theory has been used to investigate the contribution of Fock term and isovector mesons to the properties of exotic nuclei. It turns out that the influence of the Fock term and isovector mesons on the properties of neutron extremely rich nuclei is very different from that of near stable nuclei. Meanwhile, the deformed Hartree-Fock-Bogoliubov theory has been employed to describe the ground state properties of the isotopes for some light nuclei.
The Dielectric Permittivity of Crystals in the reduced Hartree-Fock approximation
Cancès, Eric
2009-01-01
In a recent article (Canc\\`es, Deleurence and Lewin, Commun. Math. Phys., 281 (2008), pp. 129-177), we have rigorously derived, by means of bulk limit arguments, a new variational model to describe the electronic ground state of insulating or semiconducting crystals in the presence of local defects. In this so-called reduced Hartree-Fock model, the ground state electronic density matrix is decomposed as $\\gamma = \\gamma^0_{\\rm per} + Q_{\
Multiconfiguration hartree-fock theory for pseudorelativistic systems: The time-dependent case
Hajaiej, Hichem
2014-03-01
In [Setting and analysis of the multi-configuration time-dependent Hartree-Fock equations, Arch. Ration. Mech. Anal. 198 (2010) 273-330] the third author has studied in collaboration with Bardos, Catto and Mauser the nonrelativistic multiconfiguration time-dependent Hartree-Fock system of equations arising in the modeling of molecular dynamics. In this paper, we extend the previous work to the case of pseudorelativistic atoms. We show the existence and the uniqueness of global-in-time solution to the underlying system under technical assumptions on the energy of the initial data and the charge of the nucleus. Moreover, we prove that the result can be extended to the case of neutron stars when the number of electrons is less than a critical number N cr. © 2014 World Scientific Publishing Company.
Can X-ray constrained Hartree-Fock wavefunctions retrieve electron correlation?
Genoni, Alessandro; Dos Santos, Leonardo H R; Meyer, Benjamin; Macchi, Piero
2017-03-01
The X-ray constrained wavefunction (XC-WF) method proposed by Jayatilaka [Jayatilaka & Grimwood (2001) ▸, Acta Cryst. A57, 76-86] has attracted much attention because it represents a possible third way of theoretically studying the electronic structure of atoms and molecules, combining features of the more popular wavefunction- and DFT-based approaches. In its original formulation, the XC-WF technique extracts statistically plausible wavefunctions from experimental X-ray diffraction data of molecular crystals. A weight is used to constrain the pure Hartree-Fock solution to the observed X-ray structure factors. Despite the wavefunction being a single Slater determinant, it is generally assumed that its flexibility could guarantee the capture, better than any other experimental model, of electron correlation effects, absent in the Hartree-Fock Hamiltonian but present in the structure factors measured experimentally. However, although the approach has been known for long time, careful testing of this fundamental hypothesis is still missing. Since a formal demonstration is impossible, the validation can only be done heuristically and, to accomplish this task, X-ray constrained Hartree-Fock calculations have been performed using structure factor amplitudes computed at a very high correlation level (coupled cluster) for selected molecules in isolation, in order to avoid the perturbations due to intermolecular interactions. The results show that a single-determinant XC-WF is able to capture the electron correlation effects only partially. The largest amount of electron correlation is extracted when: (i) a large external weight is used (much larger than what has normally been used in XC-WF calculations using experimental data); and (ii) the high-order reflections, which carry less information on the electron correlation, are down-weighted (or even excluded), otherwise they would bias the fitting towards the unconstrained Hartree-Fock wavefunction.
A collisional extension of time-dependent Hartree-Fock
Lacombe, L.; Reinhard, P.-G.; Dinh, P. M.; Suraud, E.
2016-12-01
We propose a collisional extension of time-dependent mean-field theories on the basis of a recently proposed stochastic extension of mean-field dynamics (stochastic time-dependent Hartree-Fock, STDHF). The latter theory is unfortunately too involved to envision practical applications in realistic systems in the near future and is thus bound to model systems. It is also hard to explore moderate to low energies with STDHF, because of vanishing transition probabilities that are impossible to sample properly. For such moderately excited situations covering small fluctuations, we compactify sampling by employing the same average mean field for all STDHF trajectories. The new approach, coined average STDHF (ASTDHF), ignores the fluctuations of the mean field but still accounts correctly for the collisional correlations responsible for dissipative features on top of mean-field dynamics. We detail the main features of the new approach in relation to existing equations, in particular quantum kinetic theories. The new theory is directly connected to STDHF, both formally and practically. We thus discuss in detail how the two approaches are related to each other. We apply the new scheme to illustrative examples taking as benchmark STDHF dynamics in 1D. ASTDHF provides results that are in remarkable agreement with the more elaborate STDHF. It makes it a promising approach to deal with dissipative dynamics in finite quantum systems, because of its moderate cost allowing applications in realistic systems and the possibility of exploring any excitation energy range where collisional correlations are expected to play a role.
Accurate Hartree-Fock energy of extended systems using large Gaussian basis sets
Paier, Joachim; Diaconu, Cristian V.; Scuseria, Gustavo E.; Guidon, Manuel; Vandevondele, Joost; Hutter, Jürg
2009-11-01
Calculating highly accurate thermochemical properties of condensed matter via wave-function-based approaches (such as, e.g., Hartree-Fock or hybrid functionals) has recently attracted much interest. We here present two strategies providing accurate Hartree-Fock energies for solid LiH in a large Gaussian basis set and applying periodic boundary conditions. The total energies were obtained using two different approaches, namely, a supercell evaluation of Hartree-Fock exchange using a truncated Coulomb operator and an extrapolation toward the full-range Hartree-Fock limit of a Padé fit to a series of short-range screened Hartree-Fock calculations. These two techniques agreed to significant precision. We also present the Hartree-Fock cohesive energy of LiH (converged to within sub-millielectron volt) at the experimental equilibrium volume as well as the Hartree-Fock equilibrium lattice constant and bulk modulus.
Qualitative breakdown of the unrestricted Hartree-Fock energy
Mori-Sánchez, Paula, E-mail: paula.mori@uam.es [Departamento de Química and Instituto de Física de la Materia Condensada (IFIMAC), Universidad Autónoma de Madrid, 28049 Madrid (Spain); Cohen, Aron J., E-mail: ajc54@cam.ac.uk [Department of Chemistry, Lensfield Road, University of Cambridge, Cambridge CB2 1EW (United Kingdom)
2014-10-28
The stretching of closed-shell molecules is a qualitative problem for restricted Hartree-Fock that is usually circumvented by the use of unrestricted Hartree-Fock (UHF). UHF is well known to break the spin symmetry at the Coulson-Fischer point, leading to a discontinuous derivative in the potential energy surface and incorrect spin density. However, this is generally not considered as a major drawback. In this work, we present a set of two electron molecules which magnify the problem of symmetry breaking and lead to drastically incorrect potential energy surfaces with UHF. These molecules also fail with unrestricted density-functional calculations where a functional such as B3LYP gives both symmetry breaking and an unphysically low energy due to the delocalization error. The implications for density functional theory are also discussed.
Particle unstable nuclei in the Hartree-Fock theory
Kruppa, A.T. [Magyar Tudomanyos Akademia, Debrecen (Hungary). Atommag Kutato Intezete; Heenen, P.H. [Brussels Univ. (Belgium). Service de Physique Nucleaire Theorique; Flocard, H. [Paris-11 Univ., 91 - Orsay (France). Inst. de Physique Nucleaire; Liotta, R.J. [Manne Siegbahn Inst. of Physics, Stockholm (Sweden)
1997-12-31
Ground state energies and decay widths of particle unstable nuclei are calculated within the Hartree-Fock approximation by performing a complex scaling of the many-body Hamiltonian. Through this transformation, the wave functions of the resonant state become square integrable. The method is implemented with Skyrme effective interactions. Several Skyrme parametrizations are tested on four unstable nuclei: {sup 10}He, {sup 12}O, {sup 26}O and {sup 28}O. (author). 24 refs.
Xu, Ruirui; Ma, Zhongyu; Zhang, Yue; Tian, Yuan; van Dalen, E. N. E.; Müther, H.
2016-09-01
Background: For the study of exotic nuclei it is important to have an optical model potential that is reliable not only for stable nuclei but can also be extrapolated to nuclear systems with exotic numbers of protons and neutrons. An efficient way to obtain such a potential is to develop a microscopic optical potential (MOP) based on a fundamental theory with a minimal number of free parameters, which are adjusted to describe stable nuclei all over the nuclide chart. Purpose: The choice adopted in the present work is to develop the MOP within a relativistic scheme which provides a natural and consistent relation between the spin-orbit part and the central part of the potential. The Dirac-Brueckner-Hartree-Fock (DBHF) approach provides such a microscopic relativistic scheme, which is based on a realistic nucleon-nucleon interaction and reproduces the saturation properties of symmetric nuclear matter without any adjustable parameter. Its solution using the projection technique within the subtracted T -matrix representation provides a reliable extension to asymmetric nuclear matter, which is important to describe the features of isospin asymmetric nuclei. The present work performs a global analysis of the isospin dependent nucleon-nucleus MOP based on the DBHF calculation in symmetric and asymmetric nuclear matter. Methods: The DBHF approach is used to evaluate the relativistic structure of the nucleon self-energies in nuclear matter at various densities and asymmetries. The Schrödinger equivalent potentials of finite nuclei are derived from these Dirac components by a local density approximation (LDA). The density distributions of finite nuclei are taken from the Hartree-Fock-Bogoliubov approach with Gogny D1S force. An improved LDA approach (ILDA) is employed to get a better prediction of the scattering observables. A χ2 assessment system based on the global simulated annealing algorithm is developed to optimize the very few free components in this study. Results
Time-dependent Hartree-Fock studies of the dynamical fusion threshold
Nakatsukasa Takashi
2012-12-01
Full Text Available A microscopic description of dynamical fusion threshold in heavy ion collisions is performed in the framework of time-dependent Hartree-Fock (TDHF theory using Skyrme energy density functional (EDF. TDHF fusion threshold is in a better agreement with experimental fusion barrier. We find that the onset of extra push lies at the effective fissility 33, which is consistent with the prediction of Swiateckis macroscopic model. The extra push energy in our TDHF simulation is systematically smaller than the prediction in macroscopic model. The important dynamical effects and the way to fit the parameter might be responsible for the different results.
Potential Energy Surface in Hartree-Fock Theory:Adiabatic or Configuration-Constrained?
GUO Lu; Sakata Fumihiko; ZHAO En-Guang
2004-01-01
Validity of adiabatic assumption is discussed within the constrained Hartree-Fock theory for self-conjugate nucleus 72Kr. It is shown that the adiabatic assumption does not provide a correct description for the nature of nucleus when a configuration change is involved. The excited Hartree-Fock states and the continuously-connected constrained Hartree-Fock states are given for the first time by applying the configuration dictated constrained Hartree-Fock theory with Gogny force. The importance of self-consistency between the mean-field and the single particle wave functions is emphasized even when a small number of nucleons are involved in the configuration change.
Ground state properties of graphene in Hartree-Fock theory
Hainzl, Christian; Sparber, Christof
2012-01-01
We study the Hartree-Fock approximation of graphene in infinite volume, with instantaneous Coulomb interactions. First we construct its translation-invariant ground state and we recover the well-known fact that, due to the exchange term, the effective Fermi velocity is logarithmically divergent at zero momentum. In a second step we prove the existence of a ground state in the presence of local defects and we discuss some properties of the linear response to an external electric field. All our results are non perturbative.
A New Decomposition Approach of Dirac Brueckner Hartree-Fock G Matrix for Asymmetric Nuclear Matter
刘玲; 马中玉
2002-01-01
Asymmetric nuclear matter is investigated by the Dirac Brueckner Hartree-Fock (DBHF) approach with a new decomposition of the Dirac structure of nucleon self-energy from the G matrix. It is found that the isospin dependence of the scalar and vector potentials is relatively weak, although both potentials for neutron (proton)become deep (shallow) in the neutron-rich nuclear matter. The results in asymmetric nuclear matter are rather different from those obtained by a simple method, where the nucleon self-energy is deduced from the single-particle energy. The nuclear binding energy as a function of the asymmetry parameter fulfils the empirical parabolic law up to very extreme isospin asymmetric nuclear matter in the DBHF approach. The behaviour of the density dependence of the asymmetry energy is different from that obtained by non-relativistic approaches, although both give similar asymmetry energy at the nuclear saturation density.
Hellweg, Arnim
2016-01-01
Hartree--Fock theory is one of the most ancient methods of computational chemistry, but up to the present day quantum chemical calculations on Hartree--Fock level or with hybrid density functional theory can be excessively time consuming. We compare three currently available techniques to reduce the computational demands of such calculations in terms of timing and accuracy.
Computational Nuclear Physics and Post Hartree-Fock Methods
Lietz, Justin; Jansen, Gustav R; Hagen, Gaute; Hjorth-Jensen, Morten
2016-01-01
We present a computational approach to infinite nuclear matter employing Hartree-Fock theory, many-body perturbation theory and coupled cluster theory. These lectures are closely linked with those of chapters 9, 10 and 11 and serve as input for the correlation functions employed in Monte Carlo calculations in chapter 9, the in-medium similarity renormalization group theory of dense fermionic systems of chapter 10 and the Green's function approach in chapter 11. We provide extensive code examples and benchmark calculations, allowing thereby an eventual reader to start writing her/his own codes. We start with an object-oriented serial code and end with discussions on strategies for porting the code to present and planned high-performance computing facilities.
Semiempirical Hartree-Fock calculations for $KNbO_{3}$
Eglitis, R I; Borstel, G
1996-01-01
In applying the semiempirical intermediate neglect of differential overlap (INDO) method based on the Hartree-Fock formalism to a cubic perovskite-based ferroelectric material KNbO3, it was demonstrated that the accuracy of the method is sufficient for adequately describing the small energy differences related to the ferroelectric instability. The choice of INDO parameters has been done for a system containing Nb. Based on the parametrization proposed, the electronic structure, equilibrium ground state structure of the orthorhombic and rhombohedral phases, and Gamma-TO phonon frequencies in cubic and rhombohedral phases of KNbO3 were calculated and found to be in good agreement with the experimental data and with the first-principles calculations available.
Using Hartree-Fock pseudopotentials in GW calculations
Hamann, D. R.; Vanderbilt, David
2010-03-01
The issue of including shallow ``semi-core'' states as valence has recently resurfaced in the context of self-consistent GW calculations.footnotetextF. Bruneval et al., Phys. Rev. Lett. 97, 267601 (2006). Supposing that semi-core-valence exchange is the dominant process necessitating the inclusion of semi-cores, we have investigated whether the use Hartree-Fock pseudopotentialsfootnotetextW. A. Al-Saidi, E. J. Walter, and A. M. Rappe, Phys. Rev. B 77, 075122 (2008). instead of density-functional psp's might obviate the need for semi-cores. The answers to this question appear to be ``yes'' for the case of CuCl (filled d shell), and ``semi-cores don't matter anyway'' for ScN (empty d shell). Opportunity permitting, additional examples will be discussed.
Correlated Electron Calculations with Hartree-Fock Scaling
Gebauer, Ralph; Car, Roberto
2013-01-01
We introduce an energy functional for ground-state electronic structure calculations with fundamental variables the natural spin orbitals and their joint occupation probabilities in an implied many-body trial wave function. We use a controlled approximation for the two-particle density matrix that greatly extends the accuracy compared to current functionals of the one-particle density matrix only. Algebraic scaling of computational cost with electron number is achieved in general, and Hartree-Fock scaling in the seniority-zero version of the theory. We present results obtained with the latter version for saturated small molecular systems for which highly accurate quantum chemical computations are available for comparison. The results are variational, capturing most of the correlation energy from equilibrium to dissociation.
Constrained Hartree-Fock Theory and Study of Deformed Structures of Closed Shell Nuclei
Praharaj, Choudhury
2016-03-01
We have studied some N or Z = 50 nuclei in a microscopic model with effective interaction in a reasonably large shell model space. Excitation of particles across 50 shell closure leads to well-deformed excited prolate configurations. The potential energy surfaces of nuclei are studied using Hartree-Fock theory with quadrupole constraint to explore the various deformed configurations of N = 50 nuclei 82Ge , 84Se and 86Kr . Energy spectra are calculated from various intrinsic states using Peierls-Yoccoz angular momentum projection technique. Results of spectra and electromagnetic moments and transitions will be presented for N = 50 nuclei and for Z = 50 114Sn nucleus. Supported by Grant No SB/S2/HEP-06/2013 of DST.
Jiménez-Hoyos, Carlos A; Scuseria, Gustavo E
2013-01-01
Recent work from our research group has demonstrated that symmetry-projected Hartree--Fock (HF) methods provide a compact representation of molecular ground state wavefunctions based on a superposition of non-orthogonal Slater determinants. The symmetry-projected ansatz can account for static correlations in a computationally efficient way. Here we present a variational extension of this methodology applicable to excited states of the same symmetry as the ground state. Benchmark calculations on the C$_2$ dimer with a modest basis set, which allows comparison with full configuration interaction results, indicate that this extension provides a high quality description of the low-lying spectrum for the entire dissociation profile. We apply the same methodology to obtain the full low-lying vertical excitation spectrum of formaldehyde, in good agreement with available theoretical and experimental data, as well as to a challenging model $C_{2v}$ insertion pathway for BeH$_2$. The variational excited state methodolo...
Self-consistent Hartree-Fock RPA calculations in 208Pb
Taqi, Ali H.; Ali, Mohammed S.
2017-07-01
The nuclear structure of 208Pb is studied in the framework of the self-consistent random phase approximation (SCRPA). The Hartree-Fock mean field and single particle states are used to implement a completely SCRPA with Skyrme-type interactions. The Hamiltonian is diagonalised within a model space using five Skyrme parameter sets, namely LNS, SkI3, SkO, SkP and SLy4. In view of the huge number of the existing Skyrme-force parameterizations, the question remains which of them provide the best description of data. The approach attempts to accurately describe the structure of the spherical even-even nucleus 208Pb. To illustrate our approach, we compared the binding energy, charge density distribution, excitation energy levels scheme with the available experimental data. Moreover, we calculated isoscalar and isovector monopole, dipole, and quadrupole transition densities and strength functions.
Comparative study of metal cluster fission in Hartree-Fock and LDA
Lyalin, A; Greiner, W; Lyalin, Andrey; Solov'yov, Andrey; Greiner, Walter
2001-01-01
Fission of doubly charged metal clusters is studied using the open-shell two-center deformed jellium Hartree-Fock model and Local Density Approximation. Results of calculations of the electronic structure and fission barriers for the symmetric and asymmetric channels associated with the following processes Na_{10}^{2+} --> Na_{7}^{+} + Na_{3}^{+}, Na_{18}^{2+} --> Na_{15}^{+} + Na_{3}^{+} and Na_{18}^{2+} --> 2 Na_{9}^{+} are presented. The role of the exact exchange and many-body correlation effects in metal clusters fission is analysed. It is demonstrated that the influence of many-electron correlation effects on the height of the fission barrier is more profound if the barrier arises nearby or beyond the scission point. The importance of cluster deformation effects in the fission process is elucidated with the use of the overlapping-spheroids shape parametrization allowing one an independent variation of deformations in the parent and daughter clusters.
Auxiliary Density Matrix Methods for Hartree-Fock Exchange Calculations.
Guidon, Manuel; Hutter, Jürg; VandeVondele, Joost
2010-08-10
The calculation of Hartree-Fock exchange (HFX) is computationally demanding for large systems described with high-quality basis sets. In this work, we show that excellent performance and good accuracy can nevertheless be obtained if an auxiliary density matrix is employed for the HFX calculation. Several schemes to derive an auxiliary density matrix from a high-quality density matrix are discussed. Key to the accuracy of the auxiliary density matrix methods (ADMM) is the use of a correction based on standard generalized gradient approximations for HFX. ADMM integrates seamlessly in existing HFX codes and, in particular, can be employed in linear scaling implementations. Demonstrating the performance of the method, the effect of HFX on the structure of liquid water is investigated in detail using Born-Oppenheimer molecular dynamics simulations (300 ps) of a system of 64 molecules. Representative for large systems are calculations on a solvated protein (Rubredoxin), for which ADMM outperforms the corresponding standard HFX implementation by approximately a factor 20.
CASTRO EUSTÁQUIO V. R. DE
2001-01-01
Full Text Available The generator coordinate Hartree-Fock method is used to generate adapted Gaussian basis sets for the atoms from Li (Z=3 through Xe (Z=54. In this method the Griffin-Hill-Wheeler-Hartree-Fock equations are integrated through the integral discretization technique. The wave functions generated in this work are compared with the widely used Roothaan-Hartree-Fock wave functions of Clementi and Roetti (1974, and with other basis sets reported in the literature. For all atoms studied, the errors in our total energy values relatively to the numerical Hartree-Fock limits are always less than 7.426 mhartree.
Projected Hartree Fock Theory as a Polynomial Similarity Transformation Theory of Single Excitations
Qiu, Yiheng; Scuseria, Gustavo E
2016-01-01
Spin-projected Hartree-Fock is introduced as a particle-hole excitation ansatz over a symmetry-adapted reference determinant. Remarkably, this expansion has an analytic expression that we were able to decipher. While the form of the polynomial expansion is universal, the excitation amplitudes need to be optimized. This is equivalent to the optimization of orbitals in the conventional projected Hartree-Fock framework of non-orthogonal determinants. Using the inverse of the particle-hole expansion, we similarity transform the Hamiltonian in a coupled-cluster style theory. The left eigenvector of the non-hermitian Hamiltonian is constructed in a similar particle-hole expansion fashion, and we show that to numerically reproduce variational projected Hartree-Fock results, one needs as many pair excitations in the bra as the number of strongly correlated entangled pairs in the system. This single-excitation polynomial similarity transformation theory is an alternative to our recently presented double excitation the...
Kupka, T.; Ruscic, B.; Botto, R. E.; Chemistry
2003-05-01
The nuclear shielding anisotropy and shielding tensor components calculated using the hybrid density functional B3PW91 are reported for a model set of compounds comprised of N{sub 2}, NH{sub 3}, CH{sub 4}, C{sub 2}H{sub 4}, HCN and CH{sub 3}CN. An estimation of density functional theory (DFT) and Hartree-Fock complete basis-set limit (CBS) parameters from a 2 (3) point exact fit vs. least-squares fit was obtained with the cc-pVxZ and aug-cc-pVxZ basis sets (x=D, T, Q, 5, 6). Both Hartree-Fock- and DFT-predicted CBS shielding anisotropies and shielding tensor components of the model molecules were in reasonable agreement with available experimental data. The utility of using a limited CBS approach for calculating accurate anisotropic shielding parameters of larger molecules as complementary methods to solid-state NMR is proposed.
Small, David W; Sundstrom, Eric J; Head-Gordon, Martin
2015-01-14
Restricted Hartree Fock using complex-valued orbitals (cRHF) is studied. We introduce an orbital pairing theorem, with which we obtain a concise connection between cRHF and real-valued RHF, and use it to uncover the close relationship between cRHF, unrestricted Hartree Fock, and generalized valence bond perfect pairing. This enables an intuition for cRHF, contrasting with the generally unintuitive nature of complex orbitals. We also describe an efficient computer implementation of cRHF and its corresponding stability analysis. By applying cRHF to the Be + H2 insertion reaction, a Woodward-Hoffmann violating reaction, and a symmetry-driven conical intersection, we demonstrate in genuine molecular systems that cRHF is capable of removing certain potential energy surface singularities that plague real-valued RHF and related methods. This complements earlier work that showed this capability in a model system. We also describe how cRHF is the preferred RHF method for certain radicaloid systems like singlet oxygen and antiaromatic molecules. For singlet O2, we show that standard methods fail even at the equilibrium geometry. An implication of this work is that, regardless of their individual efficacies, cRHF solutions to the HF equations are fairly commonplace.
Small, David W.; Sundstrom, Eric J.; Head-Gordon, Martin [Department of Chemistry, University of California, Berkeley, California 94720, USA and Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States)
2015-01-14
Restricted Hartree Fock using complex-valued orbitals (cRHF) is studied. We introduce an orbital pairing theorem, with which we obtain a concise connection between cRHF and real-valued RHF, and use it to uncover the close relationship between cRHF, unrestricted Hartree Fock, and generalized valence bond perfect pairing. This enables an intuition for cRHF, contrasting with the generally unintuitive nature of complex orbitals. We also describe an efficient computer implementation of cRHF and its corresponding stability analysis. By applying cRHF to the Be + H{sub 2} insertion reaction, a Woodward-Hoffmann violating reaction, and a symmetry-driven conical intersection, we demonstrate in genuine molecular systems that cRHF is capable of removing certain potential energy surface singularities that plague real-valued RHF and related methods. This complements earlier work that showed this capability in a model system. We also describe how cRHF is the preferred RHF method for certain radicaloid systems like singlet oxygen and antiaromatic molecules. For singlet O{sub 2}, we show that standard methods fail even at the equilibrium geometry. An implication of this work is that, regardless of their individual efficacies, cRHF solutions to the HF equations are fairly commonplace.
Application of Fourth Order Vibrational Perturbation Theory with Analytic Hartree-Fock Force Fields
Gong, Justin Z.; Matthews, Devin A.; Stanton, John F.
2014-06-01
Fourth-Order Rayleigh-Schrodinger Perturbation Theory (VPT4) is applied to a series of small molecules. The quality of results have been shown to be heavily dependent on the quality of the quintic and sextic force constants used and that numerical sextic force constants converge poorly and are unreliable for VPT4. Using analytic Hartree-Fock force constants, it is shown that these analytic higher-order force constants are comparable to corresponding force constants from numerical calculations at a higher level of theory. Calculations show that analytic Hartree-Fock sextic force constants are reliable and can provide good results with Fourth-Order Rayleigh-Schrodinger Perturbation Theory.
Generalized Hartree-Fock-Bogoliubov description of the Fröhlich polaron
Kain, Ben; Ling, Hong Y.
2016-07-01
We adapt the generalized Hartree-Fock-Bogoliubov (HFB) method to an interacting many-phonon system free of impurities. The many-phonon system is obtained from applying the Lee-Low-Pine (LLP) transformation to the Fröhlich model which describes a mobile impurity coupled to noninteracting phonons. We specialize our general HFB description of the Fröhlich polaron to Bose polarons in quasi-one-dimensional cold-atom mixtures. The LLP-transformed many-phonon system distinguishes itself with an artificial phonon-phonon interaction which is very different from the usual two-body interaction. We use the quasi-one-dimensional model, which is free of an ultraviolet divergence that exists in higher dimensions, to better understand how this unique interaction affects polaron states and how the density and pair correlations inherent to the HFB method conspire to create a polaron ground state with an energy in good agreement with and far closer to the prediction from Feynman's variational path integral approach than mean-field theory where HFB correlations are absent.
Hartree-Fock Many-Body Perturbation Theory for Nuclear Ground-States
Tichai, Alexander; Binder, Sven; Roth, Robert
2016-01-01
We investigate the order-by-order convergence behavior of many-body perturbation theory (MBPT) as a simple and efficient tool to approximate the ground-state energy of closed-shell nuclei. To address the convergence properties directly, we explore perturbative corrections up to 30th order and highlight the role of the partitioning for convergence. The use of a simple Hartree-Fock solution to construct the unperturbed basis leads to a convergent MBPT series for soft interactions, in contrast to, e.g., a harmonic oscillator basis. For larger model spaces and heavier nuclei, where a direct high-order MBPT calculation in not feasible, we perform third-order calculation and compare to advanced ab initio coupled-cluster calculations for the same interactions and model spaces. We demonstrate that third-order MBPT provides ground-state energies for nuclei up into tin isotopic chain that are in excellent agreement with the best available coupled-cluster results at a fraction of the computational cost.
Coordinate-Space Hartree-Fock-Bogoliubov Solvers for Superfluid Fermi Systems in Large Boxes
Pei, J. C. [University of Tennessee (UTK) and Oak Ridge National Laboratory (ORNL); Fann, George I [ORNL; Harrison, Robert J [ORNL; Nazarewicz, W. [University of Tennessee (UTK) and Oak Ridge National Laboratory (ORNL); Hill, Judith C [ORNL; Galindo, Diego A [ORNL; Jia, Jun [ORNL
2012-01-01
The self-consistent Hartree-Fock-Bogoliubov problem in large boxes can be solved accurately in the coordinate space with the recently developed solvers HFB-AX (2D) and MADNESS-HFB (3D). This is essential for the description of superfluid Fermi systems with complicated topologies and significant spatial extend, such as fissioning nuclei, weakly-bound nuclei, nuclear matter in the neutron star rust, and ultracold Fermi atoms in elongated traps. The HFB-AX solver based on B-spline techniques uses a hybrid MPI and OpenMP programming model for parallel computation for distributed parallel computation, within a node multi-threaded LAPACK and BLAS libraries are used to further enable parallel calculations of large eigensystems. The MADNESS-HFB solver uses a novel multi-resolution analysis based adaptive pseudo-spectral techniques to enable fully parallel 3D calculations of very large systems. In this work we present benchmark results for HFB-AX and MADNESS-HFB on ultracold trapped fermions.
Robust Periodic Hartree-Fock Exchange for Large-Scale Simulations Using Gaussian Basis Sets.
Guidon, Manuel; Hutter, Jürg; VandeVondele, Joost
2009-11-10
Hartree-Fock exchange with a truncated Coulomb operator has recently been discussed in the context of periodic plane-waves calculations [Spencer, J.; Alavi, A. Phys. Rev. B: Solid State, 2008, 77, 193110]. In this work, this approach is extended to Gaussian basis sets, leading to a stable and accurate procedure for evaluating Hartree-Fock exchange at the Γ-point. Furthermore, it has been found that standard hybrid functionals can be transformed into short-range functionals without loss of accuracy. The well-defined short-range nature of the truncated exchange operator can naturally be exploited in integral screening procedures and makes this approach interesting for both condensed phase and gas phase systems. The presented Hartree-Fock implementation is massively parallel and scales up to ten thousands of cores. This makes it feasible to perform highly accurate calculations on systems containing thousands of atoms or ten thousands of basis functions. The applicability of this scheme is demonstrated by calculating the cohesive energy of a LiH crystal close to the Hartree-Fock basis set limit and by performing an electronic structure calculation of a complete protein (rubredoxin) in solution with a large and flexible basis set.
Koopmans' theorem in the statistical Hartree-Fock theory
Pain, Jean-Christophe, E-mail: jean-christophe.pain@cea.fr [CEA, DAM, DIF, F-91297 Arpajon (France)
2011-07-28
In this short paper, the validity of Koopmans' theorem in the Hartree-Fock theory at non-zero temperature (Hartree-Fock statistical theory) is investigated. It is shown that Koopmans' theorem does not apply in the grand-canonical ensemble, due to a missing contribution to the energy proportional to the interaction between two electrons belonging to the same orbital. The Hartree-Fock statistical theory has also been applied in the canonical ensemble (Blenski et al 1997 Phys. Rev. E 55 R4889) for the purpose of photo-absorption calculations. In that case, the Hartree-Fock self-consistent field equations are derived in the super-configuration approximation. It is shown that Koopmans' theorem does not hold in the canonical ensemble, but a restricted version of the theorem can be obtained by assuming that a particular quantity multiplying the interaction matrix element in the expression of the energy does not change during the removal of an electron.
Qiu, Yiheng; Henderson, Thomas M.; Scuseria, Gustavo E.
2016-09-01
Spin-projected Hartree-Fock is written as a particle-hole excitation ansatz over a symmetry-adapted reference determinant. Remarkably, this expansion has an analytic expression that we were able to decipher. While the form of the polynomial expansion is universal, the excitation amplitudes need to be optimized. This is equivalent to the optimization of orbitals in the conventional projected Hartree-Fock framework of non-orthogonal determinants. Using the inverse of the particle-hole expansion, we similarity transform the Hamiltonian in a coupled-cluster style theory. The left eigenvector of the non-Hermitian Hamiltonian is constructed in a similar particle-hole expansion fashion, and we show that to numerically reproduce variational projected Hartree-Fock results, one needs as many pair excitations in the bra as the number of strongly correlated entangled pairs in the system. This single-excitation polynomial similarity transformation theory is an alternative to our recently presented double excitation theory, but supports projected Hartree-Fock and coupled cluster simultaneously rather than interpolating between them.
Restricted Closed Shell Hartree Fock Roothaan Matrix Method Applied to Helium Atom Using Mathematica
Acosta, César R.; Tapia, J. Alejandro; Cab, César
2014-01-01
Slater type orbitals were used to construct the overlap and the Hamiltonian core matrices; we also found the values of the bi-electron repulsion integrals. The Hartree Fock Roothaan approximation process starts with setting an initial guess value for the elements of the density matrix; with these matrices we constructed the initial Fock matrix.…
Perturbative calculation of the Sternheimer anti-shielding factor with Hartree-Fock atomic orbitals
2012-01-01
We report a calculation of the Sternheimer anti-shielding factor, \\gamma, by means of first order perturbation theory. In quality of basis functions, we use Hartree-Fock electronic orbitals, expanded on hydrogenic atomic states. The computed \\gamma(r) for Fe^{3+} and Cu^{1+} inner electronic cores are reported and compared with literature values, obtained from alternative methodologies.
Thiele, Robert; Son, Sang-Kil [Center for Free-Electron Laser Science, DESY, 22607 Hamburg (Germany); Ziaja, Beata [Center for Free-Electron Laser Science, DESY, 22607 Hamburg (Germany); Institute of Nuclear Physics, Polish Academy of Sciences, Radzikowskiego 152, 31-342 Krakow (Poland); Santra, Robin [Center for Free-Electron Laser Science, DESY, 22607 Hamburg (Germany); Department of Physics, University of Hamburg, 20355 Hamburg (Germany)
2013-07-01
X-ray free-electron lasers (XFELs) are a promising tool for the structural determination of macro- and biomolecules, using coherent diffractive imaging. During imaging, the intense XFEL pulses also efficiently ionize the molecules, so it is important to estimate how the charged environment within the molecule modifies atomic properties, in comparison to the case of an isolated atom. Here, we apply the XATOM toolkit to obtain predictions on the modified ionization thresholds and rates of some photoinduced processes in carbon. The Hartree-Fock-Slater model is extended to include the electron screening and ion correlation effects, induced by external charges. With this extended model, we obtain predictions on modifications of orbital energies, photoabsorption cross sections, Auger decay rates, fluorescence emission rates, and atomic scattering factors as a function of the density and temperature of the surrounding charges. Our results have implications for the studies of dynamics within XFEL irradiated samples, in particular for those dedicated to coherent diffraction imaging.
Bierón, Jacek; Indelicato, Paul; Jönsson, Per; Pyykkö, Pekka
2009-01-01
The multiconfiguration Dirac-Hartree-Fock (MCDHF) model has been employed to calculate the expectation values for the hyperfine splittings of the 5d96s2 2D3/2 and 5d96s2 2D5/2 levels of atomic gold. One-, two-, and three-body electron correlation effects involving all 79 electrons have been included in a systematic manner. The approximation employed in this study is equivalent to a Complete Active Space (CAS) approach. Calculated electric field gradients, together with experimental values of the electric quadrupole hyperfine structure constants, allow us to extract a nuclear electric quadrupole moment Q(197Au)=521.5(5.0) mb.
Smeyers, Y.G.; Delgado-Barrio, G.
1976-05-01
The half-projected Hartree--Fock function for singlet states (HPHF) is analyzed in terms of natural electronic configurations. For this purpose the HPHF spinless density matrix and its natural orbitals are first deduced. It is found that the HPHF function does not contain any contribution from odd-times excited configurations. It is seen in addition, in the case of the singlet ground states, this function is approximately equivalent to two closed-shell configurations, although the nature of the excited one depends on the nuclear geometry. An example is given in the case of the LiH ground state. Finally, the application of this model for studying systems of more than two atoms is criticized.
Study of superdeformation at zero spin with Skyrme-Hartree-Fock method
Takahara, S.; Tajima, N.; Onishi, N. [Tokyo Univ. (Japan)
1998-03-01
Superdeformed (SD) bands have been studied extensively both experimentally and theoretically in the last decade. Since the first observation in {sup 152}Dy in 1986, SD bands have been found in four mass regions, i.e., A {approx} 80, 130, 150 and 190. While these SD bands have been observed only at high spins so far, they may also be present at zero spin like fission isomers in actinide nuclei: The familiar generic argument on the strong shell effect at axis ratio 2:1 does not assume rotations. If non-fissile SD isomers exist at zero spin, they may be utilized to develop new experimental methods to study exotic states, in a similar manner as short-lived high-spin isomers are planned to be utilized as projectiles of fusion reactions in order to populate very high-spin near-yrast states. They will also be useful to test theoretical models whether the models can describe correctly the large deformations of rare-earth nuclei without further complications due to rotations. In this report, we employ the Skyrme-Hartree-Fock method to study the SD states at zero spin. First, we compare various Skyrme force parameter sets to test whether they can reproduce the extrapolated excitation energy of the SD band head of {sup 194}Hg. Second, we systematically search large-deformation solutions with the SkM{sup *} force. The feature of our calculations is that the single-particle wavefunctions are expressed in a three-dimensional-Cartesian-mesh representation. This representation enables one to obtain solutions of various shapes (including SD) without preparing a basis specific to each shape. Solving the mean-field equations in this representation requires, however, a large amount of computation which can be accomplished only with present supercomputers. (author)
Dziedzic, J; Hill, Q; Skylaris, C-K
2013-12-07
We present a method for the calculation of four-centre two-electron repulsion integrals in terms of localised non-orthogonal generalised Wannier functions (NGWFs). Our method has been implemented in the ONETEP program and is used to compute the Hartree-Fock exchange energy component of Hartree-Fock and Density Functional Theory (DFT) calculations with hybrid exchange-correlation functionals. As the NGWFs are optimised in situ in terms of a systematically improvable basis set which is equivalent to plane waves, it is possible to achieve large basis set accuracy in routine calculations. The spatial localisation of the NGWFs allows us to exploit the exponential decay of the density matrix in systems with a band gap in order to compute the exchange energy with a computational effort that increases linearly with the number of atoms. We describe the implementation of this approach in the ONETEP program for linear-scaling first principles quantum mechanical calculations. We present extensive numerical validation of all the steps in our method. Furthermore, we find excellent agreement in energies and structures for a wide variety of molecules when comparing with other codes. We use our method to perform calculations with the B3LYP exchange-correlation functional for models of myoglobin systems bound with O2 and CO ligands and confirm that the same qualitative behaviour is obtained as when the same myoglobin models are studied with the DFT+U approach which is also available in ONETEP. Finally, we confirm the linear-scaling capability of our method by performing calculations on polyethylene and polyacetylene chains of increasing length.
Fission dynamics within time-dependent Hartree-Fock: boost-induced fission
Goddard, P M; Rios, A
2015-01-01
Background: Nuclear fission is a complex large-amplitude collective decay mode in heavy nuclei. Microscopic density functional studies of fission have previously concentrated on adiabatic approaches based on constrained static calculations ignoring dynamical excitations of the fissioning nucleus, and the daughter products. Purpose: To explore the ability of dynamic mean-field methods to describe induced fission processes, using quadrupole boosts in the nuclide $^{240}$Pu as an example. Methods: Quadrupole constrained Hartree-Fock calculations are used to create a potential energy surface. An isomeric state and a state beyond the second barrier peak are excited by means of instantaneous as well as temporally extended gauge boosts with quadrupole shapes. The subsequent deexcitation is studied in a time-dependent Hartree-Fock simulation, with emphasis on fissioned final states. The corresponding fission fragment mass numbers are studied. Results: In general, the energy deposited by the quadrupole boost is quickl...
Brueckner-Hartree-Fock and its renormalized calculations for finite nuclei
Hu, B S; Ma, Y Z; Wu, Q; Sun, Z H
2016-01-01
We have performed self-consistent Brueckner-Hartree-Fock (BHF) and its renormalized theory to the structure calculations of finite nuclei. The $G$-matrix is calculated within the BHF basis, and the exact Pauli exclusion operator is determined by the BHF spectrum. Self-consistent occupation probabilities are included in the renormalized Brueckner-Hartree-Fock (RBHF). Various systematics and convergences are studies. Good results are obtained for the ground-state energy and radius. RBHF can give a more reasonable single-particle spectrum and radius. We present a first benchmark calculation with other {\\it ab initio} methods using the same effective Hamiltonian. We find that the BHF and RBHF results are in good agreement with other $\\it{ab}$ $\\it{initio}$ methods.
Fission dynamics within time-dependent Hartree-Fock: deformation-induced fission
Goddard, P M; Rios, A
2015-01-01
Background: Nuclear fission is a complex large-amplitude collective decay mode in heavy nuclei. Microscopic density functional studies of fission have previously concentrated on adiabatic approaches based on constrained static calculations ignoring dynamical excitations of the fissioning nucleus, and the daughter products. Purpose: To explore the ability of dynamic mean-field methods to describe fast fission processes beyond the fission barrier, using the nuclide $^{240}$Pu as an example. Methods: Time-dependent Hartree-Fock calculations based on the Skyrme interaction are used to calculate non-adiabatic fission paths, beginning from static constrained Hartree-Fock calculations. The properties of the dynamic states are interpreted in terms of the nature of their collective motion. Fission product properties are compared to data. Results: Parent nuclei constrained to begin dynamic evolution with a deformation less than the fission barrier exhibit giant-resonance-type behaviour. Those beginning just beyond the ...
Mazurek, A. P.; Sadlej-Sosnowska, N.
2000-11-01
A comparison of the ab initio quantum chemical methods: Hartree-Fock (HF) and hybrid density functional theory (DFT)/B3LYP for the treatment of tautomeric equilibria both in the gas phase and in the solution is made. The solvent effects were investigated in terms of the self-consistent reaction field (SCRF). Ionization potentials (IP), calculated by DFT/B3LYP, are also compared with those calculated previously within the HF frame.
Fractional Electron Loss in Approximate DFT and Hartree-Fock Theory.
Peach, Michael J G; Teale, Andrew M; Helgaker, Trygve; Tozer, David J
2015-11-10
Plots of electronic energy vs electron number, determined using approximate density functional theory (DFT) and Hartree-Fock theory, are typically piecewise convex and piecewise concave, respectively. The curves also commonly exhibit a minimum and maximum, respectively, in the neutral → anion segment, which lead to positive DFT anion HOMO energies and positive Hartree-Fock neutral LUMO energies. These minima/maxima are a consequence of using basis sets that are local to the system, preventing fractional electron loss. Ground-state curves are presented that illustrate the idealized behavior that would occur if the basis set were to be modified to enable fractional electron loss without changing the description in the vicinity of the system. The key feature is that the energy cannot increase when the electron number increases, so the slope cannot be anywhere positive, meaning frontier orbital energies cannot be positive. For the convex (DFT) case, the idealized curve is flat beyond a critical electron number such that any additional fraction of an electron added to the system is unbound. The anion HOMO energy is zero. For the concave (Hartree-Fock) case, the idealized curve is flat up to some critical electron number, beyond which it curves down to the anion energy. A minimum fraction of an electron is required before any binding occurs, but beyond that, the full fraction abruptly binds. The neutral LUMO energy is zero. Approximate DFT and Hartree-Fock results are presented for the F → F(-) segment, and results approaching the idealized behavior are recovered for highly diffuse basis sets. It is noted that if a DFT calculation using a highly diffuse basis set yields a negative LUMO energy then a fraction of an electron must bind and the electron affinity must be positive, irrespective of whether an electron binds experimentally. This is illustrated by calculations on Ne → Ne(-).
Generalization of Cramer's rule and its application to the projection of Hartree-Fock wave function
Hage-Hassan, Mehdi
2009-01-01
We generalize the Cramer's rule of linear algebra. We apply it to calculate the spectra of nucleus by applying Hill-Wheeler projection operator to Hartree-Fock wave function, and to derive L\\"owdin formula and Thouless theorem. We derive by an elementary method the infinitesimal or L\\"owdin projection operators and its integral representation to be useful for the projection of Slater determinant.
On the solution of the Hartree-Fock-Bogoliubov equations by the conjugate gradient method
Egido, J.L. [Universidad Autonoma de Madrid (Spain). Dept. de Fisica Teorica; Lessing, J. [Universidad Autonoma de Madrid (Spain). Dept. de Fisica Teorica; Martin, V. [Analisis Numerico, Facultad de Informatica, Universidad Politecnica de Madrid, E-28660 Boadilla del Monte, Madrid (Spain); Robledo, L.M. [Universidad Autonoma de Madrid (Spain). Dept. de Fisica Teorica
1995-11-06
The conjugate gradient method is formulated in the Hilbert space for density and non-density dependent Hamiltonians. We apply it to the solution of the Hartree-Fock-Bogoliubov equations with constraints. As a numerical application we show calculations with the finite range density dependent Gogny force. The number of iterations required to reach convergence is reduced by a factor of three to four as compared with the standard gradient method. (orig.).
On the NP-completeness of the Hartree-Fock method for translationally invariant systems
Whitfield, James D
2014-01-01
The self-consistent field method utilized for solving the Hartree-Fock (HF) problem and the closely related Kohn-Sham problem, is typically thought of as one of the cheapest methods available to quantum chemists. This intuition has been developed from the numerous applications of the self-consistent field method to a large variety of molecular systems. However, in terms of its worst-case computational complexity, the HF problem is NP-complete. In this work, we investigate how far one can push the boundaries of the NP-completeness by investigating restricted instances of HF. We have constructed two new NP-complete variants of the problem. The first is a set of Hamiltonians whose translationally invariant Hartree-Fock solutions are trivial, but whose broken symmetry solutions are NP-complete. Second, we demonstrate how to embed instances of spin glasses into translationally invariant Hartree-Fock instances and provide a numerical example. These findings are the first steps towards understanding in which cases t...
Mean-field models and exotic nuclei
Bender, M.; Buervenich, T.; Maruhn, J.A.; Greiner, W. [Inst. fuer Theoretische Physik, Univ. Frankfurt (Germany); Rutz, K. [Inst. fuer Theoretische Physik, Univ. Frankfurt (Germany)]|[Gesellschaft fuer Schwerionenforschung mbH, Darmstadt (Germany); Reinhard, P.G. [Inst. fuer Theoretische Physik, Univ. Erlangen (Germany)
1998-06-01
We discuss two widely used nuclear mean-field models, the relativistic mean-field model and the (nonrelativistic) Skyrme-Hartree-Fock model, and their capability to describe exotic nuclei. Test cases are superheavy nuclei and neutron-rich Sn isotopes. New information in this regime helps to fix hitherto loosely determined aspects of the models. (orig.)
Bouguettoucha, A.
1996-06-14
A possible effects of the C{sub 4}-symmetry in the superdeformed nuclei of the A {approx}150 mass range has been studied microscopically using cranking Strutinsky method with the deformed Woods-Saxon potential and the Hartree-Fock approach with the Skyrme interaction. If the existence of such a symmetry is judged by the moments Q{sub 44}, the results of the calculation indicate a very weak effect of this kind. Four new superdeformed bands in the {sup 148}Gd nucleus have been studied in reaction to the recent experimental observations (Eurogam Phase 2): a backbending has been tentatively observed at very high rotational frequency in the third excited band. One of the other bands exhibits a J{sup (2)} moment very similar to that of the yrast band in {sup 152}Dy, and this is the first example of identical bands which differ by four mass units. Calculations with the methods mentioned above have been used to analyse the band structure in terms of the nucleonic configurations. Calculation have been performed for some nuclear configurations predicted to involve the exotic octupole deformations (Y{sub 30-}`pear shapes`; Y{sub 31-}`banana mode`; Y{sub 32-}`T{sub d}-symmetry` and Y{sub 33-}`C{sub 3}-symmetry`). While the previous calculations based on the Strutinsky method could not treat the coupling between those modes, the Hartree-Fock approach allows to see for the first time in which propositions the various modes couple. (author). 116 refs.
Zhou, Fuyang; Li, Jiguang; Wang, Jianguo
2015-01-01
The multi-configuration Dirac-Hartree-Fock method was employed to calculate the total and excitation energies, oscillator strengths and hyperfine structure constants for low-lying levels of Sm I. In the first-order perturbation approximation, we systematically analyzed correlation effects from each electrons and electron pairs. It was found that the core correlations are of importance for physical quantities concerned. Based on the analysis, the important configuration state wave functions were selected to constitute atomic state wave functions. By using this computational model, our excitation energies, oscillator strengths, and hyperfine structure constants are in better agreement with experimental values than earlier theoretical works.
Tensor numerical methods in quantum chemistry: from Hartree-Fock to excitation energies.
Khoromskaia, Venera; Khoromskij, Boris N
2015-12-21
We resume the recent successes of the grid-based tensor numerical methods and discuss their prospects in real-space electronic structure calculations. These methods, based on the low-rank representation of the multidimensional functions and integral operators, first appeared as an accurate tensor calculus for the 3D Hartree potential using 1D complexity operations, and have evolved to entirely grid-based tensor-structured 3D Hartree-Fock eigenvalue solver. It benefits from tensor calculation of the core Hamiltonian and two-electron integrals (TEI) in O(n log n) complexity using the rank-structured approximation of basis functions, electron densities and convolution integral operators all represented on 3D n × n × n Cartesian grids. The algorithm for calculating TEI tensor in a form of the Cholesky decomposition is based on multiple factorizations using algebraic 1D "density fitting" scheme, which yield an almost irreducible number of product basis functions involved in the 3D convolution integrals, depending on a threshold ε > 0. The basis functions are not restricted to separable Gaussians, since the analytical integration is substituted by high-precision tensor-structured numerical quadratures. The tensor approaches to post-Hartree-Fock calculations for the MP2 energy correction and for the Bethe-Salpeter excitation energies, based on using low-rank factorizations and the reduced basis method, were recently introduced. Another direction is towards the tensor-based Hartree-Fock numerical scheme for finite lattices, where one of the numerical challenges is the summation of electrostatic potentials of a large number of nuclei. The 3D grid-based tensor method for calculation of a potential sum on a L × L × L lattice manifests the linear in L computational work, O(L), instead of the usual O(L(3) log L) scaling by the Ewald-type approaches.
Veeraraghavan, Srikant; Mazziotti, David A
2014-03-28
We present a density matrix approach for computing global solutions of restricted open-shell Hartree-Fock theory, based on semidefinite programming (SDP), that gives upper and lower bounds on the Hartree-Fock energy of quantum systems. While wave function approaches to Hartree-Fock theory yield an upper bound to the Hartree-Fock energy, we derive a semidefinite relaxation of Hartree-Fock theory that yields a rigorous lower bound on the Hartree-Fock energy. We also develop an upper-bound algorithm in which Hartree-Fock theory is cast as a SDP with a nonconvex constraint on the rank of the matrix variable. Equality of the upper- and lower-bound energies guarantees that the computed solution is the globally optimal solution of Hartree-Fock theory. The work extends a previously presented method for closed-shell systems [S. Veeraraghavan and D. A. Mazziotti, Phys. Rev. A 89, 010502-R (2014)]. For strongly correlated systems the SDP approach provides an alternative to the locally optimized Hartree-Fock energies and densities with a certificate of global optimality. Applications are made to the potential energy curves of C2, CN, Cr2, and NO2.
Veeraraghavan, Srikant; Mazziotti, David A., E-mail: damazz@uchicago.edu [Department of Chemistry and The James Franck Institute, The University of Chicago, Chicago, Illinois 60637 (United States)
2014-03-28
We present a density matrix approach for computing global solutions of restricted open-shell Hartree-Fock theory, based on semidefinite programming (SDP), that gives upper and lower bounds on the Hartree-Fock energy of quantum systems. While wave function approaches to Hartree-Fock theory yield an upper bound to the Hartree-Fock energy, we derive a semidefinite relaxation of Hartree-Fock theory that yields a rigorous lower bound on the Hartree-Fock energy. We also develop an upper-bound algorithm in which Hartree-Fock theory is cast as a SDP with a nonconvex constraint on the rank of the matrix variable. Equality of the upper- and lower-bound energies guarantees that the computed solution is the globally optimal solution of Hartree-Fock theory. The work extends a previously presented method for closed-shell systems [S. Veeraraghavan and D. A. Mazziotti, Phys. Rev. A 89, 010502–R (2014)]. For strongly correlated systems the SDP approach provides an alternative to the locally optimized Hartree-Fock energies and densities with a certificate of global optimality. Applications are made to the potential energy curves of C{sub 2}, CN, Cr {sub 2}, and NO {sub 2}.
Projected gradient algorithms for Hartree-Fock and density matrix functional theory calculations
Cancès, Eric; Pernal, Katarzyna
2008-04-01
We present projected gradient algorithms designed for optimizing various functionals defined on the set of N-representable one-electron reduced density matrices. We show that projected gradient algorithms are efficient in minimizing the Hartree-Fock or the Müller-Buijse-Baerends functional. On the other hand, they converge very slowly when applied to the recently proposed BBk (k =1,2,3) functionals [O. Gritsenko et al., J. Chem. Phys. 122, 204102 (2005)]. This is due to the fact that the BBk functionals are not proper functionals of the density matrix.
New Multithreaded Hybrid CPU/GPU Approach to Hartree-Fock.
Asadchev, Andrey; Gordon, Mark S
2012-11-13
In this article, a new multithreaded Hartree-Fock CPU/GPU method is presented which utilizes automatically generated code and modern C++ techniques to achieve a significant improvement in memory usage and computer time. In particular, the newly implemented Rys Quadrature and Fock Matrix algorithms, implemented as a stand-alone C++ library, with C and Fortran bindings, provides up to 40% improvement over the traditional Fortran Rys Quadrature. The C++ GPU HF code provides approximately a factor of 17.5 improvement over the corresponding C++ CPU code.
Superdeformed rotational bands in the mercury region. A cranked Skyrme-Hartree-Fock-Bogoliubov study
Gall, B. (Centre de Spectrometrie Nucleaire et de Spectrometrie de Masse, 91 Orsay (France)); Bonche, P. (Service de Physique Theorique, DSM, CE Saclay, 91 Gif-sur-Yvette (France)); Dobaczewski, J. (Inst. of Theoretical Physics, Warsaw Univ., Warsaw (Poland)); Flocard, H. (Div. de Physique Theorique, Inst. de Physique Nucleaire, 91 Orsay (France)); Heenen, P.H. (Physique Nucleaire Theorique, Univ. Libre de Bruxelles (Belgium))
1994-05-01
A study of rotational properties of the ground superdeformed bands in [sup 190]Hg, [sup 192]Hg, [sup 194]Hg, and [sup 194]Pb is presented. We use the cranked Hartree-Fock-Bogoliubov method with the SkM* parametrization of the Skyrme force in the particle-hole channel and a seniority interaction in the pairing channel. An approximate particle number projection is performed by means of the Lipkin-Nogami prescription. We analyze the proton and neutron quasiparticle routhians in connection with the present information on about thirty presently observed superdeformed bands in nuclei close neighbours of [sup 192]Hg (orig.)
Superdeformed rotational bands in the mercury region; a cranked Skyrme-Hartree-Fock-Bogoliubov study
Gall, B.; Bonche, P.; Dobaczewski, J.; Flocard, H.; Heenen, P. -H.
1994-01-01
URL: http://www-spht.cea.fr/articles/T94/011 http://fr.arxiv.org/abs/nucl-th/9312011; International audience; A study of rotational properties of the ground superdeformed bands in $ ^{190} {\\rm Hg,} $ $ ^{192} {\\rm Hg,} $ $ ^{194} {\\rm Hg,} $ and $ ^{194} {\\rm Pb} $ is presented. We use the cranked Hartree-Fock-Bogoliubov method with the SkM$ ^\\ast $ parametrization of the Skyrme force in the particle-hole channel and a seniority interaction in the pairing channel. An approximate particle num...
Superdeformed rotational bands in the mercury region. A cranked Skyrme-Hartree-Fock-Bogoliubov study
Gall, B.; Bonche, P.; Dobaczewski, J.; Flocard, H.; Heenen, P.-H.
1994-09-01
A study of rotational properties of the ground superdeformed bands in190Hg,192Hg,194Hg, and194Pb is presented. We use the cranked Hartree-Fock-Bogoliubov method with the SkM* parametrization of the Skyrme force in the particle-hole channel and a seniority interaction in the pairing channel. An approximate particle number projection is performed by means of the Lipkin-Nogami prescription. We analyze the proton and neutron quasiparticle routhians in connection with the present information on about thirty presently observed superdeformed bands in nuclei close neighbours of192Hg.
Superdeformed rotational bands in the Mercury region. A cranked Skyrme-Hartree-Fock-Bogoliubov study
Gall, B. [Paris-11 Univ., 91 - Orsay (France). Centre de Spectrometrie Nucleaire et de Spectrometrie de Masse; Bonche, P. [CEA Centre d`Etudes de Saclay, 91 - Gif-sur-Yvette (France). Service de Physique Theorique; Dobaczewski, J. [Warsaw Univ. (Poland). Inst. Fizyki Teoretycznej; Heenen, P.H. [Universite Libre de Bruxelles (Belgium). Physique Nucleaire Theorique; Flocard, H.
1993-12-17
A study of rotational properties of the ground superdeformed bands in {sup 190}Hg, {sup 192}Hg, {sup 194}Hg, and {sup 194}Pb is presented. The cranked Hartree-Fock-Bogolyubov method is used with the SkM* parametrization of the Skyrme force in the particle-hole channel and a seniority interaction in the pairing channel. An approximate particle number projection is performed by means of the Lipkin-Nogami prescription. The proton and neutron quasiparticle rhouthians are analyzed in connection with the present information on about thirty presently observed superdeformed bands in nuclei close neighbours of {sup 192}Hg. (authors). 53 refs., 14 figs.
Olshanii, Maxim; Pricoupenko, Ludovic
2001-05-01
We introduce a novel one-parametric family of zero-range pseudopotentials hatV^Λ(r) = g_Λ δ(r) [ partialr + Λ ] (r \\cdot ) with g_Λ = fracg_01-Λ a and g0 = 4πhbar^2 a/m , whose scattering length a does not depend on the free parameter Λ. No exact (after the zero-range approximation has been made) many-body observable depends on it, although approximate treatments differ for different Λ (M. Olshanii and L. Pricoupenko, mat/0101275>). We incorporate these pseudopotentials in the Hartree-Fock-Bogoliubov variational formalism, whose conventional (Λ=0) version is known to exhibit UV-divergencies, inconsistencies with both Hugenholtz-Pines theorem and many-body T-matrix calculations, and inability to develop an energy minimum for the atomic condensate leading to a molecular condensate instead. Using Λ as a new variational parameter we resolve all inconsistencies of the Hartree-Fock-Bogoliubov formalism known so far, with no ad hoc modifications of the theory.
A divide and conquer real space finite-element Hartree-Fock method
Alizadegan, R.; Hsia, K. J.; Martinez, T. J.
2010-01-01
Since the seminal contribution of Roothaan, quantum chemistry methods are traditionally expressed using finite basis sets comprised of smooth and continuous functions (atom-centered Gaussians) to describe the electronic degrees of freedom. Although this approach proved quite powerful, it is not well suited for large basis sets because of linear dependence problems and ill conditioning of the required matrices. The finite element method (FEM), on the other hand, is a powerful numerical method whose convergence is also guaranteed by variational principles and can be achieved systematically by increasing the number of degrees of freedom and/or the polynomial order of the shape functions. Here we apply the real-space FEM to Hartree-Fock calculations in three dimensions. The method produces sparse, banded Hermitian matrices while allowing for variable spatial resolution. This local-basis approach to electronic structure theory allows for systematic convergence and promises to provide an accurate and efficient way toward the full ab initio analysis of materials at larger scales. We introduce a new acceleration technique for evaluating the exchange contribution within FEM and explore the accuracy and robustness of the method for some selected test atoms and molecules. Furthermore, we applied a divide-and-conquer (DC) method to the finite-element Hartree-Fock ab initio electronic-structure calculations in three dimensions. This DC approach leads to facile parallelization and should enable reduced scaling for large systems.
Martínez, E; Rincon, L
2002-01-01
Theoretical results of photoemission energy spectral of the atomic sulfur and of the SO sub 2 molecule, adsorbed over surfaces of Ni(110) and Ni(l l l) clusters, are reported in this work. Clusters with 11, 13, 15 and 17 atoms of Ni were used for the model. The calculations were done by Hartree-Fock method, and basis sets of type STO-NG and p-q1G (p3,6; q= 2,3; N= 3,6) were used. The ionization potentials (IP) were interpreted within the Koopmans Theorem. The results obtained for the IP of 1s, 2s and 2p orbitals are 2472.03 eV, 238.14 eV and 173.55 eV, respectively; while for the same orbitals of the sulfur in SO sub 2 these values are 2481.30 eV, 246.61 eV and 182.17 eV. The theoretical results were compared with experimental results reported in the references, and the error ranges are between 5 eV and 30 eV, in agreement with the standard for the Hartree-Fock method. (Author)
Kato, Tsuyoshi; Ide, Yoshihiro; Yamanouchi, Kaoru [Department of Chemistry, School of Science, The University of Tokyo, 7-3-1, Hongo Bunkyo-ku, Tokyo, 113-0033 (Japan)
2015-12-31
We first calculate the ground-state molecular wave function of 1D model H{sub 2} molecule by solving the coupled equations of motion formulated in the extended multi-configuration time-dependent Hartree-Fock (MCTDHF) method by the imaginary time propagation. From the comparisons with the results obtained by the Born-Huang (BH) expansion method as well as with the exact wave function, we observe that the memory size required in the extended MCTDHF method is about two orders of magnitude smaller than in the BH expansion method to achieve the same accuracy for the total energy. Second, in order to provide a theoretical means to understand dynamical behavior of the wave function, we propose to define effective adiabatic potential functions and compare them with the conventional adiabatic electronic potentials, although the notion of the adiabatic potentials is not used in the extended MCTDHF approach. From the comparison, we conclude that by calculating the effective potentials we may be able to predict the energy differences among electronic states even for a time-dependent system, e.g., time-dependent excitation energies, which would be difficult to be estimated within the BH expansion approach.
Barbosa, Rugles Cesar
2002-07-01
The present thesis is divided into two parts. The first part describes the many kind of the formalisms of the Generator Coordinate Hartree-Fock method (GCHFM) and second part describes the computational aspect applied to the GCHFM formalism in its discreet form. The major aim of this work is the development of an alternative method to non-linear parameters optimization (basis set) and later uses these optimized parameters to adjust the weight function into GCHFM method. The study of the weight function when N {yields} {infinity} (or for large N), where N represents the number of mesh, is important since the GCHFM theory in its continuous form depend on understanding of such behavior. In this thesis, a detailed study is carried out about the methodologies of the self-consistent solution of the GCHFM and some methodology aspects of non-linear parameters optimization. This work shows that the Generator Coordinate Hartree-Fock method is general and it has as particular case the Hartree-Fock Roothaan method. Some possible variations or combinations around of the characteristics of the GCHFM and a comparison with conventional SCF procedure are reported in this thesis. The piecewise weight function method developed in this work shows to be very good for collective parameter optimizations of the Generator Coordinate (GC). The GCHFM calculations are necessary restrict (GCM-RHF), especially when the calculated value energies approach of its numerical values or Hartree-Fock limit. In the optimization methods of state functions for atomic electronic systems is very common the application of the gradient method and its efficacy is not contested. However, the method describes above allow us to obtain results as good as the gradient method. The basis set generated using the piecewise weight function method for Gaussian type function were used in the Restrict Hartree-Fock (RHF) calculations to obtain the total energies for some atomic electronic systems, such as neutron atoms and
Amour, Laurent; Nourrigat, Jean
2011-01-01
We study the Wick symbol of a solution of the time dependent Hartree Fock equation, under weaker hypotheses than those needed for the Weyl symbol in the first paper with thesame title. With similar, we prove some kind of Ehrenfest theorem for observables that are not pseudo-differential operators.
Twist-averaged boundary conditions for nuclear pasta Hartree-Fock calculations
Schuetrumpf, B
2015-01-01
Background: Nuclear pasta phases, present in the inner crust of neutron stars, are associated with nucleonic matter at sub-saturation densities arranged in regular shapes. Those complex phases, residing in a layer which is approximately 100 m thick, impact many features of neutron stars. Theoretical quantum-mechanical simulations of nuclear pasta are usually carried out in finite 3D boxes assuming periodic boundary conditions (PBC). The resulting solutions are affected by spurious finite-size effects. Purpose: In order to remove spurious finite-size effects, it is convenient to employ twist-averaged boundary conditions (TABC) used in condensed matter, nuclear matter, and lattice QCD applications. In this work, we study the effectiveness of TABC in the context of pasta phases simulations within nuclear density functional theory. Methods: We perform Skyrme-Hartree-Fock calculations in three dimensions by implementing Bloch boundary conditions. The TABC averages are obtained by means of Gauss-Legendre integratio...
Time-Dependent Hartree-Fock Approach to Nuclear Pasta at Finite Temperature
Schuetrumpf, Bastian; Iida, Kei; Maruhn, Joachim; Mecke, Klaus; Reinhard, Paul-Gerhard
2013-01-01
We present simulations of neutron-rich matter at subnuclear densities, like supernova matter, with the time-dependent Hartree-Fock approximation at temperatures of several MeV. The initial state consists of $\\alpha$ particles randomly distributed in space that have a Maxwell-Boltzmann distribution in momentum space. Adding a neutron background initialized with Fermi distributed plane waves the calculations reflect a reasonable approximation of astrophysical matter. This matter evolves into spherical, rod-like, and slab-like shapes and mixtures thereof. The simulations employ a full Skyrme interaction in a periodic three-dimensional grid. By an improved morphological analysis based on Minkowski functionals, all eight pasta shapes can be uniquely identified by the sign of only two valuations, namely the Euler characteristic and the integral mean curvature.
Quasi-particle Continuum and Resonances in the Hartree-Fock-Bogoliubov Theory
Pei, J. C. [University of Tennessee, Knoxville (UTK) & Oak Ridge National Laboratory (ORNL); Kruppa, Andras Tibor [ORNL; Nazarewicz, Witold [ORNL
2011-01-01
The quasi-particle energy spectrum of the Hartree-Fock-Bogoliubov (HFB) equations contains discrete bound states, resonances, and non-resonant continuum states. We study the structure of the unbound quasi-particle spectrum of weakly bound nuclei within several methods that do not rely on imposing scattering or outgoing boundary conditions. Various approximations are examined to estimate resonance widths. It is shown that the stabilization method works well for all HFB resonances except for very narrow ones. The Thomas-Fermi approximation to the non-resonant continuum has been shown to be very effective, especially for coordinate-space HFB calculations in large boxes that involve huge amounts of discretized quasi-particle continuum states.
Hartree-Fock mean-field theory for trapped dirty bosons
Khellil, Tama; Pelster, Axel
2016-06-01
Here we work out in detail a non-perturbative approach to the dirty boson problem, which relies on the Hartree-Fock theory and the replica method. For a weakly interacting Bose gas within a trapped confinement and a delta-correlated disorder potential at finite temperature, we determine the underlying free energy. From it we determine via extremization self-consistency equations for the three components of the particle density, namely the condensate density, the thermal density, and the density of fragmented local Bose-Einstein condensates within the respective minima of the random potential landscape. Solving these self-consistency equations in one and three dimensions in two other publications has revealed how these three densities change for increasing disorder strength.
Quasiparticle continuum and resonances in the Hartree-Fock-Bogoliubov theory
Pei, Junchen [ORNL; Kruppa, A. T. [Joint Institute for Heavy Ion Research, Oak Ridge; Nazarewicz, W. [University of Tennessee, Knoxville (UTK) & Oak Ridge National Laboratory (ORNL)
2011-01-01
The quasi-particle energy spectrum of the Hartree-Fock-Bogoliubov (HFB) equations contains discrete bound states, resonances, and non-resonant continuum states. We study the structure of the unbound quasi-particle spectrum of weakly bound nuclei within several methods that do not rely on imposing scattering or outgoing boundary conditions. Various approximations are examined to estimate resonance widths. It is shown that the stabilization method works well for all HFB resonances except for very narrow ones. The Thomas-Fermi approximation to the non-resonant continuum has been shown to be very effective, especially for coordinate-space HFB calculations in large boxes that involve huge amounts of discretized quasi-particle continuum states.
Ab-initio Hartree-Fock study of tritium desorption from Li{sub 2}O
Taniguchi, Masaki; Tanaka, Satoru [Tokyo Univ. (Japan). Faculty of Engineering
1998-03-01
Dissociative adsorption of hydrogen on Li{sub 2}O (110) surface has been investigated with ab-initio Hartree-Fock quantum chemical calculation technique. Heat of adsorption and potential energy surface for H{sub 2} dissociative adsorption was evaluated by calculating the total energy of the system. Calculation results on adsorption heat indicated that H{sub 2} adsorption is endothermic. However, when oxygen vacancy exists adjacent to the adsorption sites, heat of adsorption energy became less endothermic and the activation energy required to dissociate the H-H bonding was smaller than that for the terrace site. This is considered to be caused by the excess charge localized near the defect. (author)
On the problem of representability and the Bogolyubov-Hartree-Fock theory
Knoerr, Hans Konrad
2013-11-22
The general topic of this thesis is an approximation of the ground state energy for many-particle quantum systems. In particular the Bogolyubov-Hartree-Fock theory and the representability of one- and two-particle density matrices are studied. After an introductory chapter we specify some basic notation of many-body quantum mechanics in Chapter 2. In Chapter 3 we consider boson, as well as fermion systems. We first tackle the question of representability for bosons, i.e., the question which conditions a one- and a two-particle operator must satisfy to ensure that they are the one- and the two-particle density matrix of a state. For a particle number-conserving system, the representability conditions up to second order for bosons are well-known and called admissibility, P-, and G-conditions. Since, however, most physical systems consisting of bosons are not particle number-conserving, we give an alternative for such systems: Generalizing the two-particle density matrix, we observe that the representability conditions up to second order hold if and only if this generalized two-particle density matrix is positive semi-definite and the one- and the two-particle density matrices fulfill trace class and symmetry conditions. Moreover, we study the Bogolyubov-Hartree-Fock energy of boson and fermion systems. We generalize Lieb's variational principle which in its original formulation holds for purely repulsive particle interactions for fermions only. Our second main result is the following: for bosons, as well as for fermions the infimum of the energy for a variation over pure quasifree states coincides with the one for a variation over all quasifree states under the assumption that the Hamiltonian is bounded below. In the last section of Chapter 3 we specify the relation between centered quasifree states and their corresponding generalized one-particle density matrix, which finds an application in the variational process in the Bogolyubov-Hartree-Fock theory. It is
Goriely, S.; Chamel, N.; Pearson, J. M.
2016-03-01
Extending our earlier work, a new family of three Hartree-Fock-Bogoliubov (HFB) mass models, labeled HFB-30, HFB-31, and HFB-32, is presented, along with their underlying interactions, BSk30, BSk31, and BSk32, respectively. The principle new feature is a purely phenomenological pairing term that depends on the density gradient. This enables us to have a bulk pairing term that is fitted to realistic nuclear-matter calculations in which for the first time the self-energy corrections are included, while the behavior of the nucleon effective masses in asymmetric homogeneous nuclear matter is significantly improved. Furthermore, in the particle-hole channel all the highly realistic constraints of our earlier work are retained. In particular, the unconventional Skyrme forces containing t4 and t5 terms are still constrained to fit realistic equations of state of neutron matter stiff enough to support the massive neutron stars PSR J1614-2230 and PSR J0348+0432. All unphysical long-wavelength spin and spin-isospin instabilities of nuclear matter, including the unphysical transition to a polarized state in neutron-star matter, are eliminated. Our three interactions are characterized by values of the symmetry coefficient J of 30, 31, and 32 MeV, respectively. The best fit to the database of 2353 nuclear masses is found for model HFB-31 (J =31 MeV ) with a model error of 0.561 MeV. This model also fits the charge-radius data with an root-mean-square error of 0.027 fm.
Joshi, Bhawani Datt; Srivastava, Anubha; Tandon, Poonam; Jain, Sudha
2011-11-01
Yohimbine hydrochloride (YHCl) is an aphrodisiac and promoted for erectile dysfunction, weight loss and depression. The optimized geometry, total energy, potential energy surface and vibrational wavenumbers of yohimbine hydrochloride have been determined using ab initio, Hartree-Fock (HF) and density functional theory (DFT/B3LYP) method with 6-311++G(d,p) basis set. A complete vibrational assignment is provided for the observed Raman and IR spectra of YHCl. The UV absorption spectrum was examined in ethanol solvent and compared with the calculated one in gas phase as well as in solvent environment (polarizable continuum model, PCM) using TD-DFT/6-31G basis set. These methods are proposed as a tool to be applied in the structural characterization of YHCl. The calculated highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) with frontier orbital gap are presented.
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
Yoshida, Tatsusada; Hayashi, Takahisa; Mashima, Akira; Chuman, Hiroshi
2015-10-01
One of the most challenging problems in computer-aided drug discovery is the accurate prediction of the binding energy between a ligand and a protein. For accurate estimation of net binding energy ΔEbind in the framework of the Hartree-Fock (HF) theory, it is necessary to estimate two additional energy terms; the dispersion interaction energy (Edisp) and the basis set superposition error (BSSE). We previously reported a simple and efficient dispersion correction, Edisp, to the Hartree-Fock theory (HF-Dtq). In the present study, an approximation procedure for estimating BSSE proposed by Kruse and Grimme, a geometrical counterpoise correction (gCP), was incorporated into HF-Dtq (HF-Dtq-gCP). The relative weights of the Edisp (Dtq) and BSSE (gCP) terms were determined to reproduce ΔEbind calculated with CCSD(T)/CBS or /aug-cc-pVTZ (HF-Dtq-gCP (scaled)). The performance of HF-Dtq-gCP (scaled) was compared with that of B3LYP-D3(BJ)-bCP (dispersion corrected B3LYP with the Boys and Bernadi counterpoise correction (bCP)), by taking ΔEbind (CCSD(T)-bCP) of small non-covalent complexes as 'a golden standard'. As a critical test, HF-Dtq-gCP (scaled)/6-31G(d) and B3LYP-D3(BJ)-bCP/6-31G(d) were applied to the complex model for HIV-1 protease and its potent inhibitor, KNI-10033. The present results demonstrate that HF-Dtq-gCP (scaled) is a useful and powerful remedy for accurately and promptly predicting ΔEbind between a ligand and a protein, albeit it is a simple correction procedure.
The classical limit of the time dependent Hartree-Fock equation. I. The Weyl symbol of the solution
Amour, Laurent; Nourrigat, Jean
2011-01-01
We study the time evolution of the Weyl symbol of a solution of the time dependent Hartree Fock equation, assuming that for t=0, it has a Weyl symbol which is integrable in the phase space, such as all its derivatives. We prove that the solution has the same property for all t, and we give an asymptotic expansion, in L1 sense, of this Weyl symbol.
Systematic study of even-even nuclei with Hartree-Fock+BCS method using Skyrme SIII force
Tajima, Naoki; Takahara, Satoshi; Onishi, Naoki [Tokyo Univ. (Japan). Coll. of Arts and Sciences
1997-03-01
We have applied the Hartree-Fock+BCS method with Skyrme SIII force formulated in a three-dimensional Cartesian-mesh representation to even-even nuclei with 2 {<=} Z {<=} 114. We discuss the results concerning the atomic masses, the quadrupole (m=0, 2) and hexadecapole (m=0, 2, 4) deformations, the skin thicknesses, and the halo radii. We also discuss the energy difference between oblate and prolate solutions and the shape difference between protons and neutrons. (author)
Fischer, C F
1977-11-01
This technical report contains a listing of a general program for multi-configuration Hartree--Fock (MCHF) calculations, including its documentation. Several examples are given showing how the program may be used. Typical output for several cases is also presented. This program has been tested over an extended period of time for a large variety of cases. This program is written for the IBM 360 or 370 in double-precision arithmetic.
General technique for analytical derivatives of post-projected Hartree-Fock
Tsuchimochi, Takashi; Ten-no, Seiichiro
2017-02-01
In electronic structure theory, the availability of an analytical derivative is one of the desired features for a method to be useful in practical applications, as it allows for geometry optimization as well as computation of molecular properties. With the recent advances in the development of symmetry-projected Hartree-Fock (PHF) methods, we here aim at further extensions by devising the analytic gradients of post-PHF approaches with a special focus on spin-extended (spin-projected) configuration interaction with single and double substitutions (ECISD). Just like standard single-reference methods, the mean-field PHF part does not require the corresponding coupled-perturbed equation to be solved, while the correlation energy term needs the orbital relaxation effect to be accounted for, unless the underlying molecular orbitals are variationally optimized in the presence of the correlation energy. We present a general strategy for post-PHF analytical gradients, which closely parallels that for single-reference methods, yet addressing the major difference between them. The similarity between ECISD and multi-reference CI not only in the energy but also in the optimized geometry is clearly demonstrated by the numerical examples of ozone and cyclobutadiene.
The Hartree-Fock exchange effect on the CO adsorption by the boron nitride nanocage
Vessally, E.; Soleimani-Amiri, S.; Hosseinian, A.; Edjlali, L.; Bekhradnia, A.
2017-03-01
We studied the effect of Hartree-Fock (HF) exchange percentage of a density functional on the adsorption properties and electronic sensitivity of the B12N12 nanocluster to CO molecule. It was found that by an increase in the %HF, the LUMO level is nearly constant while the HOMO level is strongly stabilized, expanding the HOMO-LUMO gap (Eg). Also, the volume of the all structures decreased and the sensitivity of the B12N12 is slightly increased to CO molecule. For the pristine B12N12 cluster, the B66 and B64 bonds are about 1.43 and 1.49 Å at 10% HF, and 1.23 and 1.26 Å at 100% HF, respectively. The HF exchange between 10-20% may predict an accurate Eg for the B12N12 system. We concluded that functionals with a large %HF such as M06-HF, and M06-2X may significantly overestimate the Eg, and bond strength. We obtained a parabolic relationship between the %HF and the adsorption energy of CO molecule on the B12N12 cluster. Also, an increase in the %HF predicts a larger charge transfer from the CO molecule to the cage.
Exact exchange potential evaluated solely from occupied Kohn-Sham and Hartree-Fock solutions
Cinal, M
2011-01-01
The reported new algorithm determines the exact exchange potential v_x in a iterative way using energy and orbital shifts (ES, OS) obtained - with finite-difference formulas - from the solutions (occupied orbitals and their energies) of the Hartree-Fock-like equation and the Kohn-Sham-like equation, the former used for the initial approximation to v_x and the latter - for increments of ES and OS due to subsequent changes of v_x. Thus, solution of the differential equations for OS, used by Kummel and Perdew (KP) [Phys. Rev. Lett. 90, 043004 (2003)], is avoided. The iterated exchange potential, expressed in terms of ES and OS, is improved by modifying ES at odd iteration steps and OS at even steps. The modification formulas are related to the OEP equation (satisfied at convergence) written as the condition of vanishing density shift (DS) - they are obtained, respectively, by enforcing its satisfaction through corrections to approximate OS and by determining optimal ES that minimize the DS norm. The proposed met...
Angular-momentum projection for Hartree-Fock and RPA with realistic interactions
Erler, Bastian; Roth, Robert [Institut fuer Kernphysik, TU Darmstadt (Germany)
2012-07-01
Hartree-Fock (HF) with a Hamiltonian constructed from similarity transformed realistic NN potentials plus 3N contact interactions provides a good starting point for the description of closed shell nuclei. In conjunction with Many-Body-Perturbation-Theory, experimental ground-state energies and radii are well reproduced. To describe collective excitations, the Random-Phase-Approximation (RPA) is the method of choice. Beyond closed shells, e.g. in the sd-shell region, ground-states might exhibit intrinsic deformation, resulting in HF states where angular-momentum ceases to be a good quantum number. Lab-frame observables, like ground-state energies or rotational bands can be recovered from the intrinsic states via angular-momentum projection. We study axially deformed even-even sd-shell nuclei, namely {sup 20}Ne, {sup 28}Si and {sup 32}S. Starting from a HF ground state obtained by exact angular-momentum projection, we use the RPA to study collective excitations. The transition strengths obtained from the RPA are projected to good angular momentum in an exact formalism, without resorting to popular approximations. We investigate the effect of deformed intrinsic states on giant resonances.
Aryal, M. M.; Maharjan, N. B.; Paudyal, D. D.; Mishra, D. R.; Byahut, S. R.; Scheicher, R. H.; Badu, S. R.; Jeong, J.; Chow, Lee; Das, T. P.
2008-03-01
Using the first-principles Hartree-Fock Cluster Procedure, we have studied the electronic structures of pure chain like Selenium and Tellurium, pure ring structured Selenium, Tellurium impurity in chain and ring-structured Selenium and Selenium impurity in chain-structured Tellurium chain. For our investigations in all the systems we have carried out convergence studies with respect to variational basis set sizes,sizes of clusters and electron correlation effects using many-body perturbation theory. Using our calculated electronic field-gradient parameters q in the pure chain systems and employing the experimental quadrupole coupling constants (e^2qQ), the values Q(^77Se)=(0.50±0.04) 10-28 m^2 and Q(^125Te)=-(0.2±0.02) 10-28m^2. Results will also be presented for the asymmetry parameters η for the pure chain systems and the e^2qQ and η for ^77Se in selenium ring. Our calculated values for e^2qQ and η for the impurity systems will also be presented and compared with available experimental data and earlier theoretical results.
Madsen, Lars Bojer; Jensen, Frank; Dnestryan, Andrey I.; Tolstikhin, Oleg I.
2017-07-01
In the leading-order approximation of the weak-field asymptotic theory (WFAT), the dependence of the tunneling ionization rate of a molecule in an electric field on its orientation with respect to the field is determined by the structure factor of the ionizing molecular orbital. The WFAT yields an expression for the structure factor in terms of a local property of the orbital in the asymptotic region. However, in general quantum chemistry approaches molecular orbitals are expanded in a Gaussian basis which does not reproduce their asymptotic behavior correctly. This hinders the application of the WFAT to polyatomic molecules, which are attracting increasing interest in strong-field physics. Recently, an integral-equation approach to the WFAT for tunneling ionization of one electron from an arbitrary potential has been developed. The structure factor is expressed in an integral form as a matrix element involving the ionizing orbital. The integral is not sensitive to the asymptotic behavior of the orbital, which resolves the difficulty mentioned above. Here, we extend the integral representation for the structure factor to many-electron systems treated within the Hartree-Fock method and show how it can be implemented on the basis of standard quantum chemistry software packages. We validate the methodology by considering noble-gas atoms and the CO molecule, for which accurate structure factors exist in the literature. We also present benchmark results for CO2 and for NH3 in the pyramidal and planar geometries.
On the problem of representability and the Bogolyubov-Hartree-Fock theory
Knoerr, Hans Konrad
2013-11-22
The general topic of this thesis is an approximation of the ground state energy for many-particle quantum systems. In particular the Bogolyubov-Hartree-Fock theory and the representability of one- and two-particle density matrices are studied. After an introductory chapter we specify some basic notation of many-body quantum mechanics in Chapter 2. In Chapter 3 we consider boson, as well as fermion systems. We first tackle the question of representability for bosons, i.e., the question which conditions a one- and a two-particle operator must satisfy to ensure that they are the one- and the two-particle density matrix of a state. For a particle number-conserving system, the representability conditions up to second order for bosons are well-known and called admissibility, P-, and G-conditions. Since, however, most physical systems consisting of bosons are not particle number-conserving, we give an alternative for such systems: Generalizing the two-particle density matrix, we observe that the representability conditions up to second order hold if and only if this generalized two-particle density matrix is positive semi-definite and the one- and the two-particle density matrices fulfill trace class and symmetry conditions. Moreover, we study the Bogolyubov-Hartree-Fock energy of boson and fermion systems. We generalize Lieb's variational principle which in its original formulation holds for purely repulsive particle interactions for fermions only. Our second main result is the following: for bosons, as well as for fermions the infimum of the energy for a variation over pure quasifree states coincides with the one for a variation over all quasifree states under the assumption that the Hamiltonian is bounded below. In the last section of Chapter 3 we specify the relation between centered quasifree states and their corresponding generalized one-particle density matrix, which finds an application in the variational process in the Bogolyubov-Hartree-Fock theory. It is
Nuclear Pasta at Finite Temperature with the Time-Dependent Hartree-Fock Approach
Schuetrumpf, B.; Klatt, M. A.; Iida, K.; Maruhn, J. A.; Mecke, K.; Reinhard, P.-G.
2016-01-01
We present simulations of neutron-rich matter at sub-nuclear densities, like supernova matter. With the time-dependent Hartree-Fock approximation we can study the evolution of the system at temperatures of several MeV employing a full Skyrme interaction in a periodic three-dimensional grid [1]. The initial state consists of α particles randomly distributed in space that have a Maxwell-Boltzmann distribution in momentum space. Adding a neutron background initialized with Fermi distributed plane waves the calculations reflect a reasonable approximation of astrophysical matter. The matter evolves into spherical, rod-like, connected rod-like and slab-like shapes. Further we observe gyroid-like structures, discussed e.g. in [2], which are formed spontaneously choosing a certain value of the simulation box length. The ρ-T-map of pasta shapes is basically consistent with the phase diagrams obtained from QMD calculations [3]. By an improved topological analysis based on Minkowski functionals [4], all observed pasta shapes can be uniquely identified by only two valuations, namely the Euler characteristic and the integral mean curvature. In addition we propose the variance in the cell-density distribution as a measure to distinguish pasta matter from uniform matter.
Hassaneen, Khaled; Mansour, Hesham
2017-02-01
The single-particle potentials and other properties at absolute zero temperature in isospin asymmetric nuclear matter are investigated in the frame of an extended Brueckner theory. Also thermal quantities are calculated in asymmetric nuclear matter using CD-Bonn potential and the Urbana three-body forces (3BF). Also, the effects of the hole-hole contributions are investigated within the self-consistent Greens function approach. The inclusion of 3BF or the hole-hole contributions improves the predicted saturation property of symmetric nuclear matter within the Brueckner-Hartree-Fock approach and it leads to a significant stiffening of the density dependence of symmetry energy at high densities but the exact saturation point is not reproduced. This is of great importance in astrophysical calculation. A phenomenological term simulating the three-body interaction is introduced to assure the empirical saturation property. The hot properties of asymmetric nuclear matter such as the internal energy and the pressure are analyzed using T2-approximation method at low temperatures.
A simple and efficient dispersion correction to the Hartree-Fock theory.
Yoshida, Tatsusada; Mashima, Akira; Sasahara, Katsunori; Chuman, Hiroshi
2014-02-15
One of the most challenging problems in computational chemistry and in drug discovery is the accurate prediction of the binding energy between a ligand and a protein receptor. It is well known that the binding energy calculated with the Hartree-Fock molecular orbital theory (HF) lacks the dispersion interaction energy that significantly affects the accuracy of the total binding energy of a large molecular system. We propose a simple and efficient dispersion energy correction to the HF theory (HF-Dtq). The performance of HF-Dtq was compared with those of several recently proposed dispersion corrected density functional theory methods (DFT-Ds) as to the binding energies of 68 small non-covalent complexes. The overall performance of HF-Dtq was found to be nearly equivalent to that of more sophisticated B3LYP-D3. HF-Dtq will thus be a useful and powerful method for accurately predicting the binding energy between a ligand and a protein, albeit it is a simple correction procedure based on HF.
Parallel and Low-Order Scaling Implementation of Hartree-Fock Exchange Using Local Density Fitting.
Köppl, Christoph; Werner, Hans-Joachim
2016-07-12
Calculations using modern linear-scaling electron-correlation methods are often much faster than the necessary reference Hartree-Fock (HF) calculations. We report a newly implemented HF program that speeds up the most time-consuming step, namely, the evaluation of the exchange contributions to the Fock matrix. Using localized orbitals and their sparsity, local density fitting (LDF), and atomic orbital domains, we demonstrate that the calculation of the exchange matrix scales asymptotically linearly with molecular size. The remaining parts of the HF calculation scale cubically but become dominant only for very large molecular sizes or with many processing cores. The method is well parallelized, and the speedup scales well with up to about 100 CPU cores on multiple compute nodes. The effect of the local approximations on the accuracy of computed HF and local second-order Møller-Plesset perturbation theory energies is systematically investigated, and default values are established for the parameters that determine the domain sizes. Using these values, calculations for molecules with hundreds of atoms in combination with triple-ζ basis sets can be carried out in less than 1 h, with just a few compute nodes. The method can also be used to speed up density functional theory calculations with hybrid functionals that contain HF exchange.
Cho, Daeheum; Ko, Kyoung Chul; Lee, Jin Yong, E-mail: jinylee@skku.edu [Department of Chemistry, Sungkyunkwan University, Suwon 440-746 (Korea, Republic of); Ikabata, Yasuhiro; Wakayama, Kazufumi; Yoshikawa, Takeshi [Department of Chemistry and Biochemistry, School of Advanced Science and Engineering, Waseda University, 3-4-1 Okubo, Shinjuku-ku, Tokyo 169-8555 (Japan); Nakai, Hiromi, E-mail: nakai@waseda.jp [Department of Chemistry and Biochemistry, School of Advanced Science and Engineering, Waseda University, 3-4-1 Okubo, Shinjuku-ku, Tokyo 169-8555 (Japan); Research Institute for Science and Engineering, Waseda University, 3-4-1 Okubo, Shinjuku-ku, Tokyo 169-8555 (Japan); CREST, Japan Science and Technology Agency, Tokyo 102-0075 (Japan); Elements Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University, Katsura, Kyoto 615-8520 (Japan)
2015-01-14
The intramolecular magnetic coupling constant (J) of diradical systems linked with five- or six-membered aromatic rings was calculated to obtain the scaling factor (experimental J/calculated J ratio) for various density functional theory (DFT) functionals. Scaling factors of group A (PBE, TPSSh, B3LYP, B97-1, X3LYP, PBE0, and BH and HLYP) and B (M06-L, M06, M06-2X, and M06-HF) were shown to decrease as the amount of Hartree-Fock exact exchange (HFx) increases, in other words, overestimation of calculated J becomes more severe as the HFx increases. We further investigated the effect of HFx fraction of DFT functional on J value, spin contamination, and spin density distributions by comparing the B3LYP analogues containing different amount of HFx. It was revealed that spin contamination and spin densities at each atom increases as the HFx increases. Above all, newly developed BLYP-5 functional, which has 5% of HFx, was found to have the scaling factor of 1.029, indicating that calculated J values are very close to that of experimental values without scaling. BLYP-5 has potential to be utilized for accurate evaluation of intramolecular magnetic coupling constant (J) of diradicals linked by five- or six-membered aromatic ring couplers.
Basis set effects on the Hartree-Fock description of confined many-electron atoms
Garza, Jorge; Hernández-Pérez, Julio M.; Ramírez, José-Zeferino; Vargas, Rubicelia
2012-01-01
In this work, the basis sets designed by Clementi, Bunge and Thakkar, for atomic systems, have been used to obtain the electronic structure of confined many-electron atoms by using Roothaan's approach in the Hartree-Fock context with a new code written in C, which uses the message-passing interface library. The confinement was imposed as Ludeña suggested to simulate walls with infinity potential. For closed-shell atoms, the Thakkar basis set functions give the best total energies (TE) as a function of the confinement radius, obtaining the following ordering: TE(Thakkar) Clementi). However, for few open-shell atoms this ordering is not preserved and a trend, for the basis sets, is not observed. Although there are differences between the TE predicted by these basis set functions, the corresponding pressures are similar to each other; it means that changes in the total energy are described almost in the same way by using any of these basis sets. By analysing the total energy as a function of the inverse of the volume we propose an equation of state; for regions of small volumes, this equation predicts that the pressure is inversely proportional to the square of the volume.
Brueckner-Hartree-Fock calculations for finite nuclei with renormalized realistic forces
Hu, B. S.; Xu, F. R.; Wu, Q.; Ma, Y. Z.; Sun, Z. H.
2017-03-01
One can adopt two-step G -matrix approximations for the Brueckner-Hartree-Fock (BHF) calculations. The first G matrix is to soften the bare force, and the second one is to include the high-order correlations of the interaction in medium. The first G -matrix calculation for two-nucleon interaction should be done in the center-of-mass coordinate. As another alternative BHF approach, we have adopted the Vlow-k technique to soften the interaction and used the G matrix to include high-order correlations. The Vlow-k renormalization leads to high-momentum and low-momentum components of the interaction decoupled. With the Vlow-k potential, we have performed the BHF calculations for finite nuclei. The G -matrix elements with exact Pauli exclusions are calculated in the self-consistent BHF basis. To see effects from further possible correlations beyond BHF, we have simultaneously performed renormalized BHF (RBHF) calculations with the same potential. In RBHF, the mean field derived from realistic forces is modified by introducing the particle-occupation depletion resulting from many-body correlations. The ground-state energies and radii of the closed-shell nuclei, 4He, 16O, and 40Ca, have been investigated. The convergences of the BHF and RBHF calculations have been discussed and compared with other ab initio calculations with the same potential.
A Nonlinear Model for Relativistic Electrons at Positive Temperature
Hainzl, Christian; Lewin, Mathieu; Seiringer, Robert
2008-01-01
We study the relativistic electron-positron field at positive temperature in the Hartree-Fock-approximation. We consider both the case with and without exchange term, and investigate the existence and properties of minimizers. Our approach is non-perturbative in the sense that the relevant electron subspace is determined in a self-consistent way. The present work is an extension of previous work by Hainzl, Lewin, S\\'er\\'e, and Solovej where the case of zero temperature was considered.
Rayka, Milad; Shahbazian, Shant
2016-01-01
In this communication, an effective set of the Hartree-Fock equations are derived only for electrons of the muonic systems, i.e., molecules containing a positively charged muon, conceiving the muon as a quantum oscillator. In these equations, a non-Coulombic potential is added to the orthodox coulomb and exchange potential energy terms, which describes the interaction of the muon and electrons effectively. The explicit form of the effective potential depends on the nature of muon vibrations and is derived for a combination of Cartesian Gaussian functions that are 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 the case of MuCN molecule, which results from replacing the proton of HCN molecule with a muon. The developed effective Hartree-Fock 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...
Boblest, S.; Meyer, D.; Wunner, G.
2014-11-01
We present a quantum Monte Carlo application for the computation of energy eigenvalues for atoms and ions in strong magnetic fields. The required guiding wave functions are obtained with the Hartree-Fock-Roothaan code described in the accompanying publication (Schimeczek and Wunner, 2014). Our method yields highly accurate results for the binding energies of symmetry subspace ground states and at the same time provides a means for quantifying the quality of the results obtained with the above-mentioned Hartree-Fock-Roothaan method. Catalogue identifier: AETV_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AETV_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.: 72 284 No. of bytes in distributed program, including test data, etc.: 604 948 Distribution format: tar.gz Programming language: C++. Computer: Cluster of 1-˜500 HP Compaq dc5750. Operating system: Linux. Has the code been vectorized or parallelized?: Yes. Code includes MPI directives. RAM: 500 MB per node Classification: 2.1. External routines: Boost::Serialization, Boost::MPI, LAPACK BLAS Nature of problem: Quantitative modelings of features observed in the X-ray spectra of isolated neutron stars are hampered by the lack of sufficiently large and accurate databases for atoms and ions up to the last fusion product iron, at high magnetic field strengths. The predominant amount of line data in the literature has been calculated with Hartree-Fock methods, which are intrinsically restricted in precision. Our code is intended to provide a powerful tool for calculating very accurate energy values from, and thereby improving the quality of, existing Hartree-Fock results. Solution method: The Fixed-phase quantum Monte Carlo method is used in combination with guiding functions obtained in Hartree-Fock
Pernpointner, M.
2004-11-01
In this paper we present the third-order extension of the four-component one-particle propagator method in the non-Dyson version of the algebraic diagrammatic construction (ADC) for the calculation of valence ionization energies. Relativistic and electron correlation effects are incorporated consistently by starting from the Dirac-Hamiltonian. The ADC equations derived from the Feynman diagrams can hereby be used in their spin-orbital form and need not be transformed to the spin-free version as required for a nonrelativistic treatment. For the calculation of the constant self-energy contribution the Dyson expansion method was implemented being superior to a perturbational treatment of Σ(∞). The Dirac-Hartree-Fock- (DHF-) ADC(3) was applied to the calculation of valence photoionization spectra of the noble gas atoms, carbon monoxide and ICN now also reproducing spin-orbit features in the spectrum. Comparison with DHF-ADC(2), nonrelativistic ADC(3), and experimental data was made in order to demonstrate the characteristics and performance of the method.
Cheng, Lan, E-mail: chenglanster@gmail.com [Institute for Theoretical Chemistry, Department of Chemistry and Biochemistry, The University of Texas at Austin, Austin, Texas 78712 (United States); Stopkowicz, Stella, E-mail: stella.stopkowicz@kjemi.uio.no [Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Oslo, N-0315 Oslo (Norway); Gauss, Jürgen, E-mail: gauss@uni-mainz.de [Institut für Physikalische Chemie, Universität Mainz, D-55099 Mainz (Germany)
2013-12-07
A perturbative approach to compute second-order spin-orbit (SO) corrections to a spin-free Dirac-Coulomb Hartree-Fock (SFDC-HF) calculation is suggested. The proposed scheme treats the difference between the DC and SFDC Hamiltonian as perturbation and exploits analytic second-derivative techniques. In addition, a cost-effective scheme for incorporating relativistic effects in high-accuracy calculations is suggested consisting of a SFDC coupled-cluster treatment augmented by perturbative SO corrections obtained at the HF level. Benchmark calculations for the hydrogen halides HX, X = F-At as well as the coinage-metal fluorides CuF, AgF, and AuF demonstrate the accuracy of the proposed perturbative treatment of SO effects on energies and electrical properties in comparison with the more rigorous full DC treatment. Furthermore, we present, as an application of our scheme, results for the electrical properties of AuF and XeAuF.
Miyasita, Mitiyasu, E-mail: miyasita.mitiyasu@gmail.com [Graduate School of Science and Engineering, Shinshu University, Ueda 386-8567 (Japan); Higuchi, Katsuhiko [Graduate School of Advanced Science of Matter, Hiroshima University, Higashi-Hiroshima 739-8527 (Japan); Higuchi, Masahiko [Department of Physics, Faculty of Science, Shinshu University, Matsumoto 390-8621 (Japan)
2012-07-15
We present an alternative scheme for calculating the unrestricted Hartree-Fock (HF) equation. The scheme is based on the variational method utilizing the sophisticated basis functions that include no adjustable parameters. The validity of the present scheme is confirmed by actual calculations of the boron and neon atoms. The total energy of the present scheme is lower than that of the conventional restrictive HF equation, but higher than that of the CI method. Also, the resultant wave function satisfies the electron-nucleus cusp condition.
Ragot, Sébastien
2008-04-01
The ground-state Hartree-Fock (HF) wavefunction of Hooke's atom is not known in closed form, contrary to the exact solution. The single HF orbital involved has thus far been studied using expansion techniques only, leading to slightly disparate energies. Therefore, the present letter aims at proposing alternative definitions of the HF wavefunction. First, the HF limit is ascertained using a simple expansion, which makes it possible to formulate explicit expressions of HF properties. The resulting energy, 2.038 438 871 8 Eh, is found stable at the tenth digit. Second and more instructive, an analysis of the Hartree equation makes it possible to infer a remarkably simple and accurate HF orbital, i.e., φHF(r)=nHFe-αr2√r2+β2, leading to an energy exceeding by 5.76×10-7 Eh only the above HF limit. This orbital makes it possible to obtain (near) Hartree-Fock properties in closed form, which in turn enables handy comparisons with exact quantities.
Cui, Yao; Bulik, Ireneusz W; Jiménez-Hoyos, Carlos A; Henderson, Thomas M; Scuseria, Gustavo E
2013-10-21
We study the spectra of the molecular orbital Hessian (stability matrix) and random-phase approximation (RPA) Hamiltonian of broken-symmetry Hartree-Fock solutions, focusing on zero eigenvalue modes. After all negative eigenvalues are removed from the Hessian by following their eigenvectors downhill, one is left with only positive and zero eigenvalues. Zero modes correspond to orbital rotations with no restoring force. These rotations determine states in the Goldstone manifold, which originates from a spontaneously broken continuous symmetry in the wave function. Zero modes can be classified as improper or proper according to their different mathematical and physical properties. Improper modes arise from symmetry breaking and their restoration always lowers the energy. Proper modes, on the other hand, correspond to degeneracies of the wave function, and their symmetry restoration does not necessarily lower the energy. We discuss how the RPA Hamiltonian distinguishes between proper and improper modes by doubling the number of zero eigenvalues associated with the latter. Proper modes in the Hessian always appear in pairs which do not double in RPA. We present several pedagogical cases exemplifying the above statements. The relevance of these results for projected Hartree-Fock methods is also addressed.
Weimer, Martin; Hieringer, Wolfgang; Sala, Fabio Della; Goerling, Andreas
2005-02-21
The electronic and optical properties of extended functionalized carbyne chains, polyynes and cumulenes, are investigated with the localized Hartree-Fock method, with conventional Kohn-Sham methods, and with the Hartree-Fock method. It is found that even for very long polyynes the carbon-carbon bond lengths within a polyyne alternate while for long cumulenes no carbon-carbon bond length alternation occurs. Polyynes exhibit a finite HOMO-LUMO gap even if they become very long while cumulenes are found to become metallic in the limit of long chain lengths. The geometry and the electro-optical properties of polyynes cannot be influenced significantly by simple sp-{sigma}-bonded end groups. The optically active {sup 1}{sigma}{sub u}{sup +} <- X{sup 1}{sigma}{sub g}{sup +} electronic transition in polyynes is investigated by time-dependent density-functional theory (TDDFT). The known systematic underestimation of excitation energies in large chain-like systems by TDDFT methods is also found for the systems considered here. Deficiencies in the commonly used exchange-correlation kernels are identified as the main source of this shortcoming of TDDFT methods. Unphysical Coulomb self-interactions present in conventional Kohn-Sham potentials seem to not contribute significantly to the problem.
El Aouad, N.; Dobaczewski, J.; Dudek, J.; Li, X.; Luo, W.D.; Molique, H.; Bouguettoucha, A.; Byrski, Th.; Beck, F.A.; Curien, D.; Duchene, G.; Finck, Ch.; Kharraja, B
2000-08-28
Structure of eight experimentally known superdeformed bands in the nucleus {sup 151}Tb is analyzed using the results of the Hartree-Fock and Woods-Saxon cranking approaches. It is demonstrated that far going detailed similarities between the two approaches exist and predictions related to the structure of rotational bands calculated within the two models are nearly parallel. An interpretation scenario for the structure of the superdeformed bands is presented and predictions related to the exit spins are made. Small but systematic discrepancies between experiment and theory, analyzed in terms of the dynamical moments, J{sup (2)}, are shown to exist. These discrepancies can be parametrized in terms of a scaling factor f, such that modifications J{sup (1),(2)}{yields}fJ{sup (1),(2)} together with the implied scaling of the frequencies {omega}{yields}f{sup -1}{omega}, correspond systematically better with the experimental data (f{approx_equal}0.9) for both the Woods-Saxon and Hartree-Fock with Skyrme SkM* interactions. The pairing correlations taken into account by using the particle-number-projection technique are shown to increase the disagreement. Sources of these systematic discrepancies are discussed -- they are most likely related to the not yet optimal parametrization of the nuclear interactions used.
Quiney, HM; Glushkov, VN; Wilson, S
2002-01-01
Using basis sets of distributed s-type Gaussian functions with positions and exponents optimized so as to support Hartree-Fock total energies with an accuracy approaching the sub-muHartree level, Dirac-Hartree-Fock-Coulomb calculations are reported for the ground states of the H-2, LiH, and BH molec
Rodriguez-Bautista, Mariano; Díaz-García, Cecilia; Navarrete-López, Alejandra M.; Vargas, Rubicelia; Garza, Jorge, E-mail: jgo@xanum.uam.mx [Departamento de Química, División de Ciencias Básicas e Ingeniería, Universidad Autónoma Metropolitana-Iztapalapa, San Rafael Atlixco 186, Col. Vicentina, Iztapalapa C. P. 09340, México D. F., México (Mexico)
2015-07-21
In this report, we use a new basis set for Hartree-Fock calculations related to many-electron atoms confined by soft walls. One- and two-electron integrals were programmed in a code based in parallel programming techniques. The results obtained with this proposal for hydrogen and helium atoms were contrasted with other proposals to study just one and two electron confined atoms, where we have reproduced or improved the results previously reported. Usually, an atom enclosed by hard walls has been used as a model to study confinement effects on orbital energies, the main conclusion reached by this model is that orbital energies always go up when the confinement radius is reduced. However, such an observation is not necessarily valid for atoms confined by penetrable walls. The main reason behind this result is that for atoms with large polarizability, like beryllium or potassium, external orbitals are delocalized when the confinement is imposed and consequently, the internal orbitals behave as if they were in an ionized atom. Naturally, the shell structure of these atoms is modified drastically when they are confined. The delocalization was an argument proposed for atoms confined by hard walls, but it was never verified. In this work, the confinement imposed by soft walls allows to analyze the delocalization concept in many-electron atoms.
de Lara-Castells, María Pilar; Mitrushchenkov, Alexander O.; Stoll, Hermann
2015-09-01
A combined density functional (DFT) and incremental post-Hartree-Fock (post-HF) approach, proven earlier to calculate He-surface potential energy surfaces [de Lara-Castells et al., J. Chem. Phys. 141, 151102 (2014)], is applied to describe the van der Waals dominated Ag2/graphene interaction. It extends the dispersionless density functional theory developed by Pernal et al. [Phys. Rev. Lett. 103, 263201 (2009)] by including periodic boundary conditions while the dispersion is parametrized via the method of increments [H. Stoll, J. Chem. Phys. 97, 8449 (1992)]. Starting with the elementary cluster unit of the target surface (benzene), continuing through the realistic cluster model (coronene), and ending with the periodic model of the extended system, modern ab initio methodologies for intermolecular interactions as well as state-of-the-art van der Waals-corrected density functional-based approaches are put together both to assess the accuracy of the composite scheme and to better characterize the Ag2/graphene interaction. The present work illustrates how the combination of DFT and post-HF perspectives may be efficient to design simple and reliable ab initio-based schemes in extended systems for surface science applications.
Rodriguez-Bautista, Mariano; Díaz-García, Cecilia; Navarrete-López, Alejandra M; Vargas, Rubicelia; Garza, Jorge
2015-07-21
In this report, we use a new basis set for Hartree-Fock calculations related to many-electron atoms confined by soft walls. One- and two-electron integrals were programmed in a code based in parallel programming techniques. The results obtained with this proposal for hydrogen and helium atoms were contrasted with other proposals to study just one and two electron confined atoms, where we have reproduced or improved the results previously reported. Usually, an atom enclosed by hard walls has been used as a model to study confinement effects on orbital energies, the main conclusion reached by this model is that orbital energies always go up when the confinement radius is reduced. However, such an observation is not necessarily valid for atoms confined by penetrable walls. The main reason behind this result is that for atoms with large polarizability, like beryllium or potassium, external orbitals are delocalized when the confinement is imposed and consequently, the internal orbitals behave as if they were in an ionized atom. Naturally, the shell structure of these atoms is modified drastically when they are confined. The delocalization was an argument proposed for atoms confined by hard walls, but it was never verified. In this work, the confinement imposed by soft walls allows to analyze the delocalization concept in many-electron atoms.
Rodriguez-Bautista, Mariano; Díaz-García, Cecilia; Navarrete-López, Alejandra M.; Vargas, Rubicelia; Garza, Jorge
2015-07-01
In this report, we use a new basis set for Hartree-Fock calculations related to many-electron atoms confined by soft walls. One- and two-electron integrals were programmed in a code based in parallel programming techniques. The results obtained with this proposal for hydrogen and helium atoms were contrasted with other proposals to study just one and two electron confined atoms, where we have reproduced or improved the results previously reported. Usually, an atom enclosed by hard walls has been used as a model to study confinement effects on orbital energies, the main conclusion reached by this model is that orbital energies always go up when the confinement radius is reduced. However, such an observation is not necessarily valid for atoms confined by penetrable walls. The main reason behind this result is that for atoms with large polarizability, like beryllium or potassium, external orbitals are delocalized when the confinement is imposed and consequently, the internal orbitals behave as if they were in an ionized atom. Naturally, the shell structure of these atoms is modified drastically when they are confined. The delocalization was an argument proposed for atoms confined by hard walls, but it was never verified. In this work, the confinement imposed by soft walls allows to analyze the delocalization concept in many-electron atoms.
Lara-Castells, María Pilar de, E-mail: Pilar.deLara.Castells@csic.es [Instituto de Física Fundamental (C.S.I.C.), Serrano 123, E-28006 Madrid (Spain); Mitrushchenkov, Alexander O. [Université Paris-Est, Laboratoire Modélisation et Simulation Multi Echelle, MSME UMR 8208 CNRS, 5 bd Descartes, 77454 Marne-la-Vallée (France); Stoll, Hermann [Institut für Theoretische Chemie, Universität Stuttgart, D-70550 Stuttgart (Germany)
2015-09-14
A combined density functional (DFT) and incremental post-Hartree-Fock (post-HF) approach, proven earlier to calculate He-surface potential energy surfaces [de Lara-Castells et al., J. Chem. Phys. 141, 151102 (2014)], is applied to describe the van der Waals dominated Ag{sub 2}/graphene interaction. It extends the dispersionless density functional theory developed by Pernal et al. [Phys. Rev. Lett. 103, 263201 (2009)] by including periodic boundary conditions while the dispersion is parametrized via the method of increments [H. Stoll, J. Chem. Phys. 97, 8449 (1992)]. Starting with the elementary cluster unit of the target surface (benzene), continuing through the realistic cluster model (coronene), and ending with the periodic model of the extended system, modern ab initio methodologies for intermolecular interactions as well as state-of-the-art van der Waals-corrected density functional-based approaches are put together both to assess the accuracy of the composite scheme and to better characterize the Ag{sub 2}/graphene interaction. The present work illustrates how the combination of DFT and post-HF perspectives may be efficient to design simple and reliable ab initio-based schemes in extended systems for surface science applications.
Seel, M.; Ladik, J.
1985-10-01
Hartree-Fock Green's-function studies of end effects on the core-level structure of metallic and insulating quasi-one-dimensional model polymers reveal additional core peaks outside the bulk bands. In the metallic case, shifts to both lower (~-150 meV) and higher (~+50 meV) binding energies are observed, whereas in the insulating case, split-off peaks occur only at the lower-binding-energy side (~-150 meV). It is shown that a positive or negative net valence population alone does not determine the direction of the shift. The binding-energy changes are determined by a detailed balance between the energy loss due to a decrease in the electron-nuclear attraction and the energy gain due to a decrease in the electron-electron repulsion experienced by the core electrons of the end atoms. This can probably also explain why for some metal surfaces, shifts towards lower, and for others, shifts towards higher, binding energies are found. In the valence region of the investigated lithium chains, the ends do not produce localized end states.
Kalinowski, Jaroslaw; Wennmohs, Frank; Neese, Frank
2017-07-11
A resolution of identity based implementation of the Hartree-Fock method on graphical processing units (GPUs) is presented that is capable of handling basis functions with arbitrary angular momentum. For practical reasons, only functions up to (ff|f) angular momentum are presently calculated on the GPU, thus leaving the calculation of higher angular momenta integrals on the CPU of the hybrid CPU-GPU environment. Speedups of up to a factor of 30 are demonstrated relative to state-of-the-art serial and parallel CPU implementations. Benchmark calculations with over 3500 contracted basis functions (def2-SVP or def2-TZVP basis sets) are reported. The presented implementation supports all devices with OpenCL support and is capable of utilizing multiple GPU cards over either MPI or OpenCL itself.
Greenman, Loren; Haxton, Daniel J; McCurdy, C William
2016-01-01
We have verified a mechanism for Raman excitation of atoms through continuum levels previously obtained by quantum optimal control using the multi-configurational time-dependent Hartree-Fock (MCTDHF) method. This mechanism, which was obtained at the time-dependent configuration interaction singles (TDCIS) level of theory, involves sequentially exciting an atom from the ground state to an intermediate core-hole state using a long pump pulse, and then transferring this population to the target Raman state with a shorter Stokes pulse. This process represents the first step in a multidimensional x-ray spectroscopy scheme that will provide a local probe of valence electronic correlations. Although at the optimal pulse intensities at the TDCIS level of theory the MCTDHF method predicts multiple ionization of the atom, at slightly lower intensities (reduced by a factor of about 4) the TDCIS mechanism is shown to hold qualitatively. Quantitatively, the MCTDHF populations are reduced from the TDCIS calculations by a f...
Zhang, Ying; Meng, Jie
2010-01-01
The neutron pair correlation in nuclei near the neutron drip-line is investigated using the selfconsistent continuum Skyrme-Hartree-Fock-Bogoliubov theory formulated with the coordinate-space Green's function technique. Numerical analysis is performed for even-even N = 86 isotones in the Mo-Sn region, where the 3p3/2 and 3p1/2 orbits lying near the Fermi energy are either weakly bound or unbound. The quasiparticle states originating from the l = 1 orbits form resonances with large widths, which are due to the low barrier height and the strong continuum coupling caused by the pair potential. Analyzing in detail the pairing properties and roles of the quasiparticle resonances, we found that the l = 1 broad quasiparticle resonances persist to feel the pair potential and contribute to the pair correlation even when their widths are comparable with the resonance energy.
Lata, K. Ramani [State University of New York at Albany, Department of Physics (United States); Sahoo, N. [University of Texas M.D. Anderson Cancer Center, Department of Radiation Physics (United States); Dubey, Archana [University of Central Florida, Department of Physics (United States); Scheicher, R. H. [Uppsala University, Condensed Matter Theory Group, Department of Physics and Materials Science (Sweden); Badu, S. R.; Pink, R. H.; Mahato, Dip N. [State University of New York at Albany, Department of Physics (United States); Schulte, A. F.; Saha, H. P. [University of Central Florida, Department of Physics (United States); Maharjan, N. B. [State University of New York at Albany, Department of Physics (United States); Chow, Lee [University of Central Florida, Department of Physics (United States); Das, T. P., E-mail: tpd56@albany.edu [State University of New York at Albany, Department of Physics (United States)
2008-01-15
The electronic structure of the heme unit of deoxyhemoglobin including the proximal imidazole has been studied using the first-principles Hartree-Fock procedure. Our results for the {sup 57m}Fe isomer shift and asymmetry parameter are in very good agreement with the values obtained from Moessbauer spectroscopy measurements. The {sup 57m}Fe nuclear quadrupole coupling constant is smaller than the experimental result and possible ways to improve the agreement in the future are discussed. Improved analysis of the Moessbauer data, removing some approximations made for deriving the magnetic hyperfine tensor for the {sup 57m}Fe nucleus, is suggested to allow quantitative comparison with our results in the future.
Jansík, Branislav; Høst, Stinne; Johansson, Mikael P; Olsen, Jeppe; Jørgensen, Poul; Helgaker, Trygve
2009-07-21
A hierarchical optimisation strategy has been introduced for minimising the Hartree-Fock/Kohn-Sham energy, consisting of three levels (3L): an atom-in-a-molecule optimisation, a valence-basis molecular optimisation, and a full-basis molecular optimisation. The density matrix formed at one level is used as a starting density matrix at the next level with no loss of information. To ensure a fast and reliable convergence to a minimum, the augmented Roothaan-Hall (ARH) algorithm is used in both the valence-basis and full-basis molecular optimisations. The performance of the ARH-3L method is compared with standard optimisation algorithms. Both for efficiency and reliability, we recommend to use the ARH-3L algorithm.
Kuwahara, Riichi; Tadokoro, Yoichi; Ohno, Kaoru
2014-08-28
In this paper, we calculate kinetic and potential energy contributions to the electronic ground-state total energy of several isolated atoms (He, Be, Ne, Mg, Ar, and Ca) by using the local density approximation (LDA) in density functional theory, the Hartree-Fock approximation (HFA), and the self-consistent GW approximation (GWA). To this end, we have implemented self-consistent HFA and GWA routines in our all-electron mixed basis code, TOMBO. We confirm that virial theorem is fairly well satisfied in all of these approximations, although the resulting eigenvalue of the highest occupied molecular orbital level, i.e., the negative of the ionization potential, is in excellent agreement only in the case of the GWA. We find that the wave function of the lowest unoccupied molecular orbital level of noble gas atoms is a resonating virtual bound state, and that of the GWA spreads wider than that of the LDA and thinner than that of the HFA.
Sil, T; Reinhard, P G; Shlomo, S; Sil, Tapas
2006-01-01
We provide accurate assessments of the consequences of violations of self-consistency in Hartree-Fock (HF) based random phase approximation (RPA) calculations of the centroid energy $E_{cen}$ of isoscalar and isovector giant resonances of multi-polarities $L=0-3$ in a wide range of nuclei. This is done by carrying out highly accurate HF-RPA calculations neglecting the particle-hole (ph) spin-orbit or Coulomb interaction in the RPA and comparing with the fully self-consistent HF-RPA results. We find that the shifts in the value of $E_{cen}$ due to self-consistency violation associated with the spin-orbit and Coulomb interactions are comparable or larger than the current experimental errors in $E_{cen}$.
Relativity and the chemistry of UF6 : A molecular Dirac-Hartree-Fock-CI study
de Jong, W.A.; Nieuwpoort, W.C
1996-01-01
The electronic structure and bonding of UF6 and UF6- are studied within a relativistic framework using the MOLFDIR program package. A stronger bonding but more ionic molecule is found if one compares the relativistic with the nonrelativistic results. The first peak in the photoelectron spectrum of
Gontchar, I. I.; Bhattacharya, R.; Chushnyakova, M. V.
2014-03-01
We calculate the capture (fusion) cross sections for nine reactions involving spherical nuclei: O16 + O16, Si28, Zr92, Sm144, Pb208; Si28 + Si28, Zr92, Pb208; S32 + Pb208. For six of them precision data are available in the literature. Analysis of these precision data within the framework of the single-barrier penetration model based on the Woods-Saxon profile for the strong nucleus-nucleus interaction potential (SnnP) gave rise to the problem of the apparently large diffuseness of the SnnP [Newton et al., Phys. Rev. C 70, 024605 (2004), 10.1103/PhysRevC.70.024605]. Our fluctuation-dissipation trajectory model is based on the double-folding approach with the density-dependent M3Y NN forces including the finite-range exchange part. For the nuclear matter density the Skyrme-Hartree-Fock approach including the tensor interaction is applied. The resulting nucleus-nucleus potential possesses rather small (normal) diffuseness. The strength of the radial friction KR is used as the free parameter of the model. It turns out that for four of the five reactions induced by O16 (except O16 + Pb208) the calculated cross sections cannot be brought into agreement with the data within the experimental errors. This suggests that the calculated nuclear density is incorrect for O16. For the reactions not involving O16 and, surprisingly, for the O16 + Pb208 reaction the agreement with the data within 2-5% is achieved at KR=1.2×10-2 to 3.0×10-2MeV-1zs which is in accord with the previous works.
Shell evolution at N=20 in the constrained relativistic mean field approach
无
2008-01-01
The shell evolution at N = 20, a disappearing neutron magic number observed experimentally in very neutron-rich nuclides, is investigated in the constrained relativistic mean field (RMF) theory. The trend of the shell closure observed experimentally towards the neutron drip-line can be reproduced. The predicted two-neutron separation energies, neutron shell gap energies and deformation parameters of ground states are shown as well. These results are compared with the recent Hartree-Fock-Bogliubov (HFB-14) model and the available experimental data. The perspective towards a better understanding of the shell evolution is discussed.
Yoshida, Tatsusada; Hayashi, Takahisa; Mashima, Akira; Sasahara, Katsunori; Chuman, Hiroshi
2016-01-15
Accurate prediction of the intermolecular interaction energy (ΔEbind) has been a challenging and serious problem. Current in silico drug screening demands efficient and accurate evaluation of ΔEbind for ligands and their target proteins. It is desirable that ΔEbind including the dispersion interaction energy (Edisp) is calculated using a post-Hartree-Fock (HF) theory, such as the high-order coupled-cluster one, with a larger basis set. However, it remains computationally too expensive to apply such a one to large molecular systems. As another problem, it is necessary to consider the contribution of the basis set superposition error (BSSE) in calculation of ΔEbind. In Bioorg. Med. Chem. Lett. 2014 and 2015, we proposed simple and efficient corrections of dispersion and BSSE for the HF theory, which is not able to express the dispersion interaction energy correctly. The current Letter, as the final one in the series, aims to verify the HF theory enhanced by the dispersion correction (HF-Dtq) in the light of reproducibility of 'accurate' intermolecular ligand-protein interaction energy values, with comprehensive comparison with the MP2 and recently proposed various DFT-D theories. Taking ΔEbind calculated with the coupled-cluster theory coupled with a complete basis set as a reference, ΔEbind of over a hundred small sized noncovalent complexes as well as real ligand-protein complexes models was systematically examined in terms of accuracy and computational cost. The comprehensive comparison in the current work showed that HF-Dtq is a practical and reliable approach for in silico drug screening and quantitative structure-activity relationships.
Karasiev, V.; López-Boada, R.
1998-09-01
The line-integral method developed by van Leeuwen and Baerends [Phys. Rev. A 51, 170 (1995)] is applied to the calculation of the differences of correlation energy functional values ΔEDFTc=EDFTc[ρHF]- EDFTc[ρexact], where ρHF is the Hartree-Fock density and ρexact is the near-exact one (DFT is density-functional theory). From the Kohn-Sham wave functions yielding Hartree-Fock and the near-exact densities, the corresponding noninteracting kinetic energies and the exchange energies are calculated. An approximate relation between EDFTc[ρHF] and the conventional quantum chemistry correlation energy is presented, accurate to <=4μ hartree for the isoelectronic series of He, and Li, and for the Be atom.
Pototzky, K J; Reinhard, P -G; Nesterenko, V O
2010-01-01
We present a systematic analysis of the description of odd nuclei by the Skyrme-Hartree-Fock approach augmented with pairing in BCS approximation and blocking of the odd nucleon. Current and spin densities in the Skyrme functional produce time-odd mean fields (TOMF) for odd nuclei. Their effect on basic properties (binding energies, odd-even staggering, separation energies and spectra) is investigated for the three Skyrme parameterizations SkI3, SLy6, and SV-bas. About 1300 spherical and axially-deformed odd nuclei with 16 < Z < 92 are considered. The calculations demonstrate that the TOMF effect is generally small, although not fully negligible. The influence of the Skyrme parameterization and the consistency of the calculations are much more important. With a proper choice of the parameterization, a good description of binding energies and their differences is obtained, comparable to that for even nuclei. The description of low-energy excitation spectra of odd nuclei is of varying quality depending on...
Wang, Hao
2014-07-01
The metal-insulator transition of VO2 so far has evaded an accurate description by density functional theory. The screened hybrid functional of Heyd, Scuseria and Ernzerhof leads to reasonable solutions for both the low-temperature monoclinic and high-temperature rutile phases only if spin polarization is excluded from the calculations. We explore whether a satisfactory agreement with experiment can be achieved by tuning the fraction of Hartree Fock exchange (α) in the density functional. It is found that two branches of locally stable solutions exist for the rutile phase for 12.5%≤α≤20%. One is metallic and has the correct stability as compared to the monoclinic phase, the other is insulating with lower energy than the metallic branch. We discuss these observations based on the V 3d orbital occupations and conclude that α=10% is the best possible choice for spin-polarized VO2 calculations. © 2014 Elsevier B.V. All rights reserved.
Lewis, Cannada A; Valeev, Edward F
2015-01-01
Clustered Low Rank (CLR) framework for block-sparse and block-low-rank tensor representation and computation is described. The CLR framework depends on 2 parameters that control precision: one controlling the CLR block rank truncation and another that controls screening of small contributions in arithmetic operations on CLR tensors. As these parameters approach zero CLR representation and arithmetic become exact. There are no other ad-hoc heuristics, such as domains. Use of the CLR format for the order-2 and order-3 tensors that appear in the context of density fitting (DF) evaluation of the Hartree-Fock (exact) exchange significantly reduced the storage and computational complexities below their standard $\\mathcal{O}(N^3)$ and $\\mathcal{O}(N^4)$ figures. Even for relatively small systems and realistic basis sets CLR-based DF HF becomes more efficient than the standard DF approach, and significantly more efficient than the conventional non-DF HF, while negligibly affecting molecular energies and properties.
$\\it{Ab}$ $\\it{initio}$ nuclear many-body perturbation calculations in the Hartree-Fock basis
Hu, Baishan; Sun, Zhonghao; Vary, James P; Li, Tong
2016-01-01
Starting from realistic nuclear forces, the chiral N$^3$LO and JISP16, we have applied many-body perturbation theory (MBPT) to the structure of closed-shell nuclei, $^4$He and $^{16}$O. The two-body N$^3$LO interaction is softened by a similarity renormalization group transformation while JISP16 is adopted without renormalization. The MBPT calculations are performed within the Hartree-Fock (HF) bases. The angular momentum coupled scheme is used, which can reduce the computational task. Corrections up to the third order in energy and up to the second order in radius are evaluated. Higher-order corrections in the HF basis are small relative to the leading-order perturbative result. Using the anti-symmetrized Goldstone diagram expansions of the wave function, we directly correct the one-body density for the calculation of the radius, rather than calculate corrections to the occupation propabilities of single-particle orbits as found in other treatments. We compare our results with other methods where available a...
Brorsen, Kurt R.; Sirjoosingh, Andrew; Pak, Michael V.; Hammes-Schiffer, Sharon
2015-06-01
The nuclear electronic orbital (NEO) reduced explicitly correlated Hartree-Fock (RXCHF) approach couples select electronic orbitals to the nuclear orbital via Gaussian-type geminal functions. This approach is extended to enable the use of a restricted basis set for the explicitly correlated electronic orbitals and an open-shell treatment for the other electronic orbitals. The working equations are derived and the implementation is discussed for both extensions. The RXCHF method with a restricted basis set is applied to HCN and FHF- and is shown to agree quantitatively with results from RXCHF calculations with a full basis set. The number of many-particle integrals that must be calculated for these two molecules is reduced by over an order of magnitude with essentially no loss in accuracy, and the reduction factor will increase substantially for larger systems. Typically, the computational cost of RXCHF calculations with restricted basis sets will scale in terms of the number of basis functions centered on the quantum nucleus and the covalently bonded neighbor(s). In addition, the RXCHF method with an odd number of electrons that are not explicitly correlated to the nuclear orbital is implemented using a restricted open-shell formalism for these electrons. This method is applied to HCN+, and the nuclear densities are in qualitative agreement with grid-based calculations. Future work will focus on the significance of nonadiabatic effects in molecular systems and the further enhancement of the NEO-RXCHF approach to accurately describe such effects.
Dubey, Archana; Badu, S. R.; Scheicher, R. H.; Sahoo, N.; Pink, R. H.; Schulte, A.; Saha, H. P.; Chow, Lee; Nagamine, K.; Das, T. P.
2008-03-01
The observation of paramagnetic susceptibility [1] in Oxy-Hb from measurements over a broad temperature range has stimulated interest in the occurrence of a low-lying excited triplet state close to the ground singlet state of Oxy-Hb. An earlier theoretical investigation [2] has shown the existence of such a triplet state providing support to the interpretation of the susceptibility data [1]. Support for the low-lying excited triplet state has been augmented recently [3] from microscopic relaxation rate measurements for muon attached to the heme group of Oxy-Hb. We are studying by first principles Hartree-Fock procedure the energies and the electronic wave functions of the ground and triplet states and the quantitative theoretical prediction of muon magnetic hyperfine interaction in room temperature μSR measurements on Oxy-Hb. Results will be presented for hyperfine interactions of muon and other nuclei in Oxy-Hb [1] M.Cerdonio etal. Proc. Nat. Acad. Sci USA 75, 4916(1978). [2] Zalek S. Herman and Gilda H Loew JACS 102, 1815(1980).[ 3] K. Nagamine etal Proc. Jpn. Acad.Ser.B 83,120(2007).
Xu Sun; You-song Gu; Xue-qiang Wang; Yue Zhang
2012-01-01
The electronic properties and stability of Li-doped ZnO with various defects have been studied by calculating the electronic structures and defect formation energies via first-principles calculations using hybrid Hartree-Fock and density functional methods.The results from formation energy calculations show that Li pair complexes have the lowest formation energy in most circumstances and they consume most of the Li content in Li doped ZnO,which make the p-type conductance hard to obtain.The formation of Li pair complexes is the main obstacle to realize p-type conductance in Li doped ZnO.However,the formation energy of Lizn decreases as environment changes from Zn-rich to O-rich and becomes more stable than that of Li-pair complexes at highly O-rich environment.Therefore,p-type conductance can be obtained by Li doped ZnO grown or post annealed in oxygen rich atmosphere.
Saravanan, S. P.; Sankar, A.; Parimala, K.
2017-01-01
The complete structural and vibrational analysis of the 2,5-Difluoronitrobenzene (DNB) was carried out by Hartree-Fock (HF) and density functional theory (DFT) method (B3LYP) with 6-311++G (d,p) basis set. The fundamental vibrations are assigned on the basis of the potential energy distribution (PED) of the vibrational modes calculated with scaled quantum mechanics (SQM) method. Using the time-dependent density functional theory (TD-DFT) method, electronic absorption spectra of the title compound have been predicted and a good agreement with the experimental ones is determined. 13C and 1H NMR spectra were recorded and chemical shifts of the molecule were calculated using the gauge independent atomic orbital (GIAO) method. The hyperconjugative interaction energy (E(2)) and electron densities of donor (i) and acceptor (j) bonds were calculated using natural bond orbital (NBO) analysis. In addition, molecular electrostatic potential (MEP) and atomic charges were calculated using B3LYP/6-311++G (d,p) level of theory. Moreover, thermodynamic properties (heat capacities, entropy, enthalpy and Gibb's free energy) of the title compound at different temperatures were calculated.
Augspurger, Joseph D.; Dykstra, Clifford E.
1993-08-01
Molecular Sternheimer shielding constants, γ, the proportionality constants relating the electric field gradient at a quadrupolar nucleus to an external electric field gradient are usually introduced phenomenologically. In this report, we take a comprehensive view of the sensitivity of the electric field gradient at a nucleus to arbitrary external electrical potentials and we show how the response can be obtained from analytically determined properties via derivative Hartree-Fock theory. From application of this ab initio technique, values have been obtained for the first and second order changes in nuclear quadrupole coupling with respect to external fields and field gradients, as well as nearby ideal multipole moments, for HCN and HCl. These values have been used to evaluate the change in the nuclear quadrupole coupling for several weakly bound complexes and to provide a nonempirical approach to relative effects on Sternheimer shielding. In weak molecular complexes, the effect of uniform fields can be as sizable as the effect of external field gradients in the overall change in nuclear quadrupole coupling, and so the underlying issue of convergence of multipolar expansions is considered over a range of geometries. This is important for structural interpretations of both nuclear magnetic resonance (NMR) and microwave data, and a simple formula, representing a practical point of truncation, is presented for quadrupole coupling analysis.
Neese, Frank
2007-10-28
The zero-field splitting (ZFS) (expressed in terms of the D tensor) is the leading spin-Hamiltonian parameter for systems with a ground state spin S>12. To first order in perturbation theory, the ZFS arises from the direct spin-spin dipole-dipole interaction. To second order, contributions arise from spin-orbit coupling (SOC). The latter contributions are difficult to treat since the SOC mixes states of different multiplicities. This is an aspect of dominant importance for the correct prediction of the D tensor. In this work, the theory of the D tensor is discussed from the point of view of analytic derivative theory. Starting from a general earlier perturbation treatment [F. Neese and E. I. Soloman, Inorg. Chem. 37, 6568 (1998)], straightforward response equations are derived that are readily transferred to the self-consistent field (SCF) Hartree-Fock (HF) or density functional theory (DFT) framework. The main additional effort in such calculations arises from the solution of nine sets of nonstandard coupled-perturbed SCF equations. These equations have been implemented together with the spin-orbit mean-field representation of the SOC operator and a mean-field treatment of the direct spin-spin interaction into the ORCA electronic structure program. A series of test calculations on diatomic molecules with accurately known zero-field splittings shows that the new approach corrects most of the shortcomings of previous DFT based methods and, on average, leads to predictions within 10% of the experimental values. The slope of the correlation line is essentially unity for the B3LYP and BLYP functionals compared to approximately 0.5 in previous treatments.
Potential energy curves for Mo2: multi-component symmetry-projected Hartree-Fock and beyond
Bytautas, Laimutis; Jiménez-Hoyos, Carlos A.; Rodríguez-Guzmán, R.; Scuseria, Gustavo E.
2014-07-01
The molybdenum dimer is an example of a transition metal system with a formal sextuple bond that constitutes a challenging case for ab initio quantum chemistry methods. In particular, the complex binding pattern in the Mo2 molecule requires a high-quality description of non-dynamic and dynamic electron correlation in order to yield the correct shape of the potential energy curve. The present study examines the performance of a recently implemented multi-component symmetry projected Hartree-Fock (HF) approach. In this work, the spin and spatial symmetries of a trial wavefunction written in terms of non-orthogonal Slater determinants are deliberately broken and then restored in a variation-after-projection framework. The resulting symmetry-projected HF wavefunctions, which possess well-defined quantum numbers, can account for static and some dynamic correlations. A single symmetry-projected configuration in a D∞hS-UHF or a D∞hKS-UHF framework offers a reasonable description of the potential energy curve of Mo2, though the binding energy is too small for the former. Our multi-component strategy offers a way to improve on the single configuration result in a systematic way towards the exact wavefunction: in the def2-TZVP basis set considered in this study, a 7-determinant multi-component D∞hS-UHF approach yields a bond length of 2.01 Å, in good agreement with experimental results, while the predicted binding energy is 39.2 mhartree. The results of this exploratory study suggest that a multi-component symmetry-projected HF stategy is a promising alternative in a high-accuracy description of the electronic structure of challenging systems. We also present and discuss some benchmark calculations based on the CEEIS-FCI (correlation energy extrapolation by intrinsic scaling - full configuration interaction) method for selected geometries.
Lara-Castells, María Pilar de, E-mail: Pilar.deLara.Castells@csic.es; Bartolomei, Massimiliano [Instituto de Física Fundamental (C.S.I.C.), Serrano 123, E-28006 Madrid (Spain); Mitrushchenkov, Alexander O. [Laboratoire Modélisation et Simulation Multi Echelle, Université Paris-Est, MSME UMR 8208 CNRS, 5 bd Descartes, 77454 Marne-la-Vallée (France); Stoll, Hermann [Institut für Theoretische Chemie, Universität Stuttgart, D-70550 Stuttgart (Germany)
2015-11-21
The accuracy and transferability of the electronic structure approach combining dispersionless density functional theory (DFT) [K. Pernal et al., Phys. Rev. Lett. 103, 263201 (2009)] with the method of increments [H. Stoll, J. Chem. Phys. 97, 8449 (1992)], are validated for the interaction between the noble-gas Ne, Ar, Kr, and Xe atoms and coronene/graphene/graphite surfaces. This approach uses the method of increments for surface cluster models to extract intermonomer dispersion-like (2- and 3-body) correlation terms at coupled cluster singles and doubles and perturbative triples level, while periodic dispersionless density functionals calculations are performed to estimate the sum of Hartree-Fock and intramonomer correlation contributions. Dispersion energy contributions are also obtained using DFT-based symmetry-adapted perturbation theory [SAPT(DFT)]. An analysis of the structure of the X/surface (X = Ne, Ar, Kr, and Xe) interaction energies shows the excellent transferability properties of the leading intermonomer correlation contributions across the sequence of noble-gas atoms, which are also discussed using the Drude oscillator model. We further compare these results with van der Waals-(vdW)-corrected DFT-based approaches. As a test of accuracy, the energies of the low-lying nuclear bound states supported by the laterally averaged X/graphite potentials (X = {sup 3}He, {sup 4}He, Ne, Ar, Kr, and Xe) are calculated and compared with the best estimations from experimental measurements and an atom-bond potential model using the ab initio-assisted fine-tuning of semiempirical parameters. The bound-state energies determined differ by less than 6–7 meV (6%) from the atom-bond potential model. The crucial importance of including incremental 3-body dispersion-type terms is clearly demonstrated, showing that the SAPT(DFT) approach effectively account for these terms. With the deviations from the best experimental-based estimations smaller than 2.3 meV (1.9%), the
Chushnyakova, M. V.; Bhattacharya, R.; Gontchar, I. I.
2014-07-01
Background: In our previous paper [Gontchar et al., Phys. Rev. C 89, 034601 (2014), 10.1103/PhysRevC.89.034601] we have calculated the capture (fusion) excitation functions for several reactions with O16,Si28, and S32 nuclei as the projectiles and Zr92,Sm144, and Pb208 nuclei as the targets. These calculations were performed by using our fluctuation-dissipation trajectory model based on the double-folding approach with the density-dependent M3Y NN forces that include the finite range exchange part. For the nuclear matter density the Hartree-Fock approach with the SKP coefficient set that includes the tensor interaction was applied. It was found that for most of the reactions induced by O16 the calculated cross sections cannot be brought into agreement with the data. This suggested that the deviation in the calculated nuclear density for O16 from the experimental one was crucial. Method: The SKX parameter set is used to obtain the nuclear densities. Reactions with C12 and S36 as the projectiles and Pb204 as the target are included in the analysis in addition to those of the previous paper. Only data that correspond to the collision energy Ec.m.>1.1UB0 (UB0 is the s-wave fusion barrier height) are included in the analysis. The radial friction strength KR is used as the individual adjustable parameter for each reaction. Results: For all 13 reactions (91 points) it is possible to reach an agreement with the experimental fusion cross sections within 10%. Only at ten points does the deviation exceed 5%. The value of KR, which provides the best agreement with the data in general, decreases as the system gets heavier in accord with the previous paper [Gontchar et al., Phys. Rev. C 89, 034601 (2014), 10.1103/PhysRevC.89.034601]. A universal analytical approximation for the dependence of KR upon the Coulomb barrier height is found. Conclusions: The developed model is able to reproduce the above-barrier portion of the fusion excitation function within 5% with a probability of
$L^2$ Analysis of the Multi-Configuration Time-Dependent Hartree-Fock Equations
Mauser, Norbert J
2010-01-01
The multiconfiguration methods are widely used by quantum physicists and chemists for numerical approximation of the many electron Schr\\"odinger equation. Recently, first mathematically rigorous results were obtained on the time-dependent models, e.g. short-in-time well-posedness in the Sobolev space $H^2$ for bounded interactions (C. Lubichand O. Koch} with initial data in $H^2$, in the energy space for Coulomb interactions with initial data in the same space (Trabelsi, Bardos et al.}, as well as global well-posedness under a sufficient condition on the energy of the initial data (Bardos et al.). The present contribution extends the analysis by setting an $L^2$ theory for the MCTDHF for general interactions including the Coulomb case. This kind of results is also the theoretical foundation of ad-hoc methods used in numerical calculation when modification ("regularization") of the density matrix destroys the conservation of energy property, but keeps invariant the mass.
Dyall, Kenneth G.
1992-01-01
The effect of omission of two-electron integrals involving basis functions for the small component of the wavefunction on the eigenvalue spectrum in the Dirac-Hartree-Fock problem is studied. From an analysis of the Fock matrix it is shown that omission of these integrals moves the negative-energy states down, not up. Their complete omission does not give rise to intruder states. The appearance of intruder states occurs when only some of the core integrals are omitted, due to the nature of particular contraction schemes used for the core basis functions. Use of radially localized functions rather than atomic functions alleviates the intruder state problem.
Forte, G; March, N H; Pucci, R
2014-01-01
The Hartree-Fock (HF) method, supplemented by low-order Moller-Plesset (MP2) perturbation theory, has been utilized to predict the nuclear geometry, assuming planarity, of a low-lying isomer of the free space cluster BOSi$_2$. The planar structure found at equilibrium geometry is shown to be stable against small amplitude molecular vibrations. Finally, some brief comments are made on the possible relevance of the above free-space cluster geometry to the known B-O defects which limit the improvement of minority carrier lifetime in a form of p-type silicon.
Forte, G.; Angilella, G. G. N.; March, N. H.; Pucci, R.
2014-07-01
The Hartree-Fock (HF) method, supplemented by low-order Møller-Plesset (MP2) perturbation theory, has been utilized to predict the nuclear geometry, assuming planarity, of a low-lying isomer of the free space cluster BOSi2. The planar structure found at equilibrium geometry is shown to be stable against small amplitude molecular vibrations. Finally, some brief comments are made on the possible relevance of the above free-space cluster geometry to the known B-O defects which limit the improvement of minority carrier lifetime in a form of p-type silicon.
Maschio, Lorenzo; Kirtman, Bernard; Rérat, Michel; Orlando, Roberto; Dovesi, Roberto
2013-10-28
We present a fully analytical formulation for calculating Raman intensities of crystalline periodic systems using a local basis set. Numerical differentiation with respect to atomic coordinates and with respect to wavevectors is entirely avoided as is the determination of crystal orbital coefficient derivatives with respect to nuclear displacements. Instead, our method utilizes the orbital energy-weighted density matrix and is based on the self-consistent solution of first- and second-order Coupled Perturbed Hartree-Fock/Kohn-Sham equations for the electronic response to external electric fields at the equilibrium geometry. This method has also been implemented in the Crystal program, which uses a Gaussian type basis set.
Y. Sajeev
2015-08-01
Full Text Available The equation-of-motion coupled cluster (EOMCC method based on the excited state Hartree-Fock (ESHF solutions is shown to be appropriate for computing the entire ground state potential energy curves of strongly correlated higher-order bonds. The new approach is best illustrated for the homolytic dissociation of higher-order bonds in molecules. The required multireference character of the true ground state wavefunction is introduced through the linear excitation operator of the EOMCC method. Even at the singles and doubles level of cluster excitation truncation, the nonparallelity error of the ground state potential energy curve from the ESHF based EOMCC method is small.
Symbolic computation of the Hartree-Fock energy from a chiral EFT three-nucleon interaction at N 2LO
Gebremariam, B.; Bogner, S. K.; Duguet, T.
2010-06-01
We present the first of a two-part Mathematica notebook collection that implements a symbolic approach for the application of the density matrix expansion (DME) to the Hartree-Fock (HF) energy from a chiral effective field theory (EFT) three-nucleon interaction at N 2LO. The final output from the notebooks is a Skyrme-like energy density functional that provides a quasi-local approximation to the non-local HF energy. In this paper, we discuss the derivation of the HF energy and its simplification in terms of the scalar/vector-isoscalar/isovector parts of the one-body density matrix. Furthermore, a set of steps is described and illustrated on how to extend the approach to other three-nucleon interactions. Program summaryProgram title: SymbHFNNN Catalogue identifier: AEGC_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEGC_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 96 666 No. of bytes in distributed program, including test data, etc.: 378 083 Distribution format: tar.gz Programming language: Mathematica 7.1 Computer: Any computer running Mathematica 6.0 and later versions Operating system: Windows Xp, Linux/Unix RAM: 256 Mb Classification: 5, 17.16, 17.22 Nature of problem: The calculation of the HF energy from the chiral EFT three-nucleon interaction at N 2LO involves tremendous spin-isospin algebra. The problem is compounded by the need to eventually obtain a quasi-local approximation to the HF energy, which requires the HF energy to be expressed in terms of scalar/vector-isoscalar/isovector parts of the one-body density matrix. The Mathematica notebooks discussed in this paper solve the latter issue. Solution method: The HF energy from the chiral EFT three-nucleon interaction at N 2LO is cast into a form suitable for an automatic simplification of
Schimeczek, C.; Engel, D.; Wunner, G.
2012-07-01
account the shielding of the core potential for outer electrons by inner electrons, and an optimal finite-element decomposition of each individual longitudinal wave function. These measures largely enhance the convergence properties compared to the previous code, and lead to speed-ups by factors up to two orders of magnitude compared with the implementation of the Hartree-Fock-Roothaan method used by Engel and Wunner in [D. Engel, G. Wunner, Phys. Rev. A 78 (2008) 032515]. New version program summaryProgram title: HFFER II Catalogue identifier: AECC_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AECC_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.: v 55 130 No. of bytes in distributed program, including test data, etc.: 293 700 Distribution format: tar.gz Programming language: Fortran 95 Computer: Cluster of 1-13 HP Compaq dc5750 Operating system: Linux Has the code been vectorized or parallelized?: Yes, parallelized using MPI directives. RAM: 1 GByte per node Classification: 2.1 External routines: MPI/GFortran, LAPACK, BLAS, FMlib (included in the package) Catalogue identifier of previous version: AECC_v1_0 Journal reference of previous version: Comput. Phys. Comm. 180 (2009) 302 Does the new version supersede the previous version?: Yes Nature of problem: Quantitative modellings of features observed in the X-ray spectra of isolated magnetic neutron stars are hampered by the lack of sufficiently large and accurate databases for atoms and ions up to the last fusion product, iron, at strong magnetic field strengths. Our code is intended to provide a powerful tool for calculating energies and oscillator strengths of medium-Z atoms and ions at neutron star magnetic field strengths with sufficient accuracy in a routine way to create such databases. Solution method: The
Efficient two-component relativistic method for large systems
Nakai, Hiromi [Department of Chemitsry and Biochemistry, School of Advanced Science and Engineering, Waseda University, Tokyo 169-8555 (Japan); Research Institute for Science and Engineering, Waseda University, Tokyo 169-8555 (Japan); CREST, Japan Science and Technology Agency, 4-1-8 Honcho, Kawaguchi, Saitama 332-0012 (Japan); Elements Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University, Katsura, Kyoto 615-8520 (Japan)
2015-12-31
This paper reviews a series of theoretical studies to develop efficient two-component (2c) relativistic method for large systems by the author’s group. The basic theory is the infinite-order Douglas-Kroll-Hess (IODKH) method for many-electron Dirac-Coulomb Hamiltonian. The local unitary transformation (LUT) scheme can effectively produce the 2c relativistic Hamiltonian, and the divide-and-conquer (DC) method can achieve linear-scaling of Hartree-Fock and electron correlation methods. The frozen core potential (FCP) theoretically connects model potential calculations with the all-electron ones. The accompanying coordinate expansion with a transfer recurrence relation (ACE-TRR) scheme accelerates the computations of electron repulsion integrals with high angular momenta and long contractions.
Jankowska, Marzena; Kupka, Teobald; Stobiński, Leszek
2016-01-01
Hartree-Fock and density functional theory with the hybrid B3LYP and general gradient KT2 exchange-correlation functionals were used for non-relativistic and relativistic nuclear magnetic shielding calculations of helium, neon, argon, krypton and xenon dimers and free atoms. Relativistic...
Rabilloud, Franck
2014-10-14
Absorption spectra of Ag20 and Ag55(q) (q = +1, -3) nanoclusters are investigated in the framework of the time-dependent density functional theory in order to analyse the role of the d electrons in plasmon-like band of silver clusters. The description of the plasmon-like band from calculations using density functionals containing an amount of Hartree-Fock exchange at long range, namely, hybrid and range-separated hybrid (RSH) density functionals, is in good agreement with the classical interpretation of the plasmon-like structure as a collective excitation of valence s-electrons. In contrast, using local or semi-local exchange functionals (generalized gradient approximations (GGAs) or meta-GGAs) leads to a strong overestimation of the role of d electrons in the plasmon-like band. The semi-local asymptotically corrected model potentials also describe the plasmon as mainly associated to d electrons, though calculated spectra are in fairly good agreement with those calculated using the RSH scheme. Our analysis shows that a portion of non-local exchange modifies the description of the plasmon-like band.
Bučinský, Lukáš
2015-05-11
"Kramers pairs symmetry breaking" is evaluated at the 2-component (2c) Kramers unrestricted and/or general complex Hartree-Fock (GCHF) level of theory, and its analogy with "spin contamination" at the 1-component (1c) unrestricted Hartree-Fock (UHF) level of theory is emphasized. The GCHF "Kramers pairs symmetry breaking" evaluation is using the square of overlaps between the set of occupied spinorbitals with the projected set of Kramers pairs. In the same fashion, overlaps between α and β orbitals are used in the evaluation of "spin contamination" at the UHF level of theory. In this manner, UHF Š2 expectation value is made formally extended to the GCHF case. The directly evaluated GCHF expectation value of the Š2 operator is considered for completeness. It is found that the 2c GCHF Kramers pairs symmetry breaking has a very similar extent in comparison to the 1c UHF spin contamination. Thus higher excited states contributions to the 1c and 2c unrestricted wave functions of open shell systems have almost the same extent and physical consequences. Moreover, it is formally shown that a single determinant wave function in the restricted open shell Kramers case has the expectation value of K2 operator equal to the negative number of open shell electrons, while the eigenvalue of K2 for the series of simple systems (H, He, He*-triplet, Li and Li*-quartet) are found to be equal to minus the square of the number of open shell electrons. The concept of unpaired electron density is extended to the GCHF regime and compared to UHF and restricted open shell Hartree-Fock spin density. The "collinear" and "noncollinear" analogs of spin density at the GCHF level of theory are considered as well. Spin contamination and/or Kramers pairs symmetry breaking, spin populations and spin densities are considered for H2O+, Cl, HCl+, phenoxyl radical (C6H5O) as well as for Cu, Cu2+, Fe and the [OsCl5(1H-pyrazole)]- anion. The 1c and 2c unpaired electron density representation is found
Kjærgaard, Thomas; Jørgensen, Poul; Thorvaldsen, Andreas;
2009-01-01
-orbital density-matrix based formulation of response theory and use London atomic orbitals to parametrize the magnetic field dependence. It yields a computational procedure which is both gauge-origin independent and suitable for linear-scaling at the level of time-dependent Hartree-Fock and density functional......A Lagrangian approach has been used to derive gauge-origin independent expressions for two properties that rationalize magneto-optical activity, namely the Verdet constant V(ω) of the Faraday effect and the B term of magnetic circular dichroism. The approach is expressed in terms of an atomic...... theory. The formulation includes a modified preconditioned conjugated gradient algorithm, which projects out the excited state component from the solution to the linear response equation. This is required when solving one of the response equations for the determination of the B term and divergence...
Ucun, Fatih; Sağlam, Adnan; Güçlü, Vesile
2007-06-01
The molecular structures, vibrational frequencies and corresponding vibrational assignments of xanthine and its methyl derivatives (caffeine and theobromine) have been calculated using ab initio Hartree-Fock (HF) and density functional theory (B3LYP) methods with 6-31G(d, p) basis set level. The calculations were utilized to the CS symmetries of the molecules. The obtained vibrational frequencies and optimised geometric parameters (bond lengths and bond angles) were seen to be well agreement with the experimental data. The used scale factors which have been obtained the ratio of the frequency values of the strongest peaks in the calculated and experimental spectra seem to cause the gained vibrations well corresponding to the experimental ones. Theoretical infrared intensities and Raman activities are also reported.
Akamatsu, Hirofumi; Kumagai, Yu; Oba, Fumiyasu; Fujita, Koji; Murakami, Hideo; Tanaka, Katsuhisa; Tanaka, Isao
2011-06-01
A superexchange mechanism between Eu2+ 4f spins via the 3d states of nonmagnetic Ti4+ ions is proposed through first-principles calculations based on a hybrid Hartree-Fock density functional approach to explain G-type antiferromagnetism in EuTiO3. This mechanism is supported by systematic calculations for related Eu2+-based perovskite oxides. In EuTiO3, the competition between the antiferromagnetic superexchange and an indirect ferromagnetic exchange via the Eu 5d states leads to a delicate balance between antiferromagnetic and ferromagnetic phases. The superexchange mechanism involving the Ti 3d states hints at the microscopic origin of the strong spin-lattice coupling in EuTiO3.
Ebata, Shuichiro; Inakura, Tsunenori
2014-01-01
Systematic investigations of the electric dipole (E1) modes of excitation are performed using the canonical-basis time-dependent Hartree-Fock-Bogoliubov (Cb-TDHFB) theory. The Cb-TDHFB is able to describe dynamical pairing correlations in excited states of nuclear systems. We apply the method to the real-time calculation of linear response in even-even nuclei with Skyrme functionals. Effects of shell structure, neutron skin, deformation, and neutron chemical potential (separation energy) are studied in a systematic way. This reveals a number of characteristic features of the low-energy E1 modes. We also find a universal behavior in the low-energy E1 modes for heavy neutron-rich isotopes, which suggests the emergence of decoupled E1 peaks beyond N = 82.
Inakura, T.; Mizutori, S.; Yamagami, M.; Matsuyanagi, K. E-mail: ken@ruby.scphys.kyoto-u.ac.jp
2002-11-18
With the use of the symmetry-unrestricted cranked Skyrme-Hartree-Fock method in the three-dimensional coordinate-mesh representation, we have carried out a systematic theoretical search for the superdeformed and hyperdeformed rotational bands in the mass A=30-50 region. Along the N=Z line, we have found superdeformed solutions in {sup 32}S, {sup 36}Ar, {sup 40}Ca, {sup 44}Ti, and hyperdeformed solutions in {sup 36}Ar, {sup 40}Ca, {sup 44}Ti, {sup 48}Cr. The superdeformed band in {sup 40}Ca is found to be extremely soft against both the axially symmetric (Y{sub 30}) and asymmetric (Y{sub 31}) octupole deformations. An interesting role of symmetry breaking in the mean field is pointed out.
Inakura, T.; Yamagami, M.; Matsuyanagi, K. [Kyoto Univ., Dept. of Physics, Kyoto (Japan); Mizutori, S. [Kansai Women' s College, Dept. of Human Science, Kashiwara, Osaka (Japan)
2003-02-01
With the use of the symmetry-unrestricted cranked Skyrme-Hartree-Fock method in the three-dimensional coordinate-mesh representation, we have carried out a systematic theoretical search for the superdeformed and hyperdeformed rotational bands in the mass A=30-50 region. Along the N=Z line, we have found superdeformed solutions in {sup 32}S, {sup 36}Ar, {sup 40}Ca, {sup 44}Ti, and hyperdeformed solutions in {sup 36}Ar, {sup 40}Ca, {sup 44}Ti, {sup 48}Cr. The superdeformed band in {sup 40}Ca is found to be extremely soft against both the axially symmetric (Y{sub 30}) and asymmetric (Y{sub 31}) octupole deformations. An interesting role of symmetry breaking in the mean field is pointed out. (author)
Inakura, T.; Mizutori, S.; Yamagami, M.; Matsuyanagi, K.
2002-11-01
With the use of the symmetry-unrestricted cranked Skyrme-Hartree-Fock method in the three-dimensional coordinate-mesh representation, we have carried out a systematic theoretical search for the superdeformed and hyperdeformed rotational bands in the mass A=30-50 region. Along the N= Z line, we have found superdeformed solutions in 32S, 36Ar, 40Ca, 44Ti, and hyperdeformed solutions in 36Ar, 40Ca, 44Ti, 48Cr. The superdeformed band in 40Ca is found to be extremely soft against both the axially symmetric ( Y30) and asymmetric ( Y31) octupole deformations. An interesting role of symmetry breaking in the mean field is pointed out.
Phase Diagram of the Gross-Neveu Model: Exact Results and Condensed Matter Precursors
Schnetz, O; Urlichs, K; Schnetz, Oliver; Thies, Michael; Urlichs, Konrad
2004-01-01
Recently the revised phase diagram of the (large N) Gross-Neveu model in 1+1 dimensions with discrete chiral symmetry has been determined numerically. It features three phases, a massless and a massive Fermi gas and a kink-antikink crystal. Here we investigate the phase diagram by analytical means, mapping the Dirac-Hartree-Fock equation onto the non-relativistic Schroedinger equation with the (single gap) Lame potential. It is pointed out that mathematically identical phase diagrams appeared in the condensed matter literature some time ago in the context of the Peierls-Froehlich model and ferromagnetic superconductors.
Schimeczek, C.; Engel, D.; Wunner, G.
2014-05-01
Our previously published code for calculating energies and bound-bound transitions of medium-Z elements at neutron star magnetic field strengths [D. Engel, M. Klews, G. Wunner, Comp. Phys. Comm. 180, 3-2-311 (2009)] was based on the adiabatic approximation. It assumes a complete decoupling of the (fast) gyration of the electrons under the action of the magnetic field and the (slow) bound motion along the field under the action of the Coulomb forces. For the single-particle orbitals this implied that each is a product of a Landau state and an (unknown) longitudinal wave function whose B-spline coefficients were determined self-consistently by solving the Hartree-Fock equations for the many-electron problem on a finite-element grid. In the present code we go beyond the adiabatic approximation, by allowing the transverse part of each orbital to be a superposition of Landau states, while assuming that the longitudinal part can be approximated by the same wave function in each Landau level. Inserting this ansatz into the energy variational principle leads to a system of coupled equations in which the B-spline coefficients depend on the weights of the individual Landau states, and vice versa, and which therefore has to be solved in a doubly self-consistent manner. The extended ansatz takes into account the back-reaction of the Coulomb motion of the electrons along the field direction on their motion in the plane perpendicular to the field, an effect which cannot be captured by the adiabatic approximation. The new code allows for the inclusion of up to 8 Landau levels. This reduces the relative error of energy values as compared to the adiabatic approximation results by typically a factor of three (1/3 of the original error) and yields accurate results also in regions of lower neutron star magnetic field strengths where the adiabatic approximation fails. Further improvements in the code are a more sophisticated choice of the initial wave functions, which takes into
Schunck, N.; Dobaczewski, J.; McDonnell, J.; Satuła, W.; Sheikh, J. A.; Staszczak, A.; Stoitsov, M.; Toivanen, P.
2012-01-01
We describe the new version (v2.49t) of the code HFODD which solves the nuclear Skyrme-Hartree-Fock (HF) or Skyrme-Hartree-Fock-Bogolyubov (HFB) problem by using the Cartesian deformed harmonic-oscillator basis. In the new version, we have implemented the following physics features: (i) the isospin mixing and projection, (ii) the finite-temperature formalism for the HFB and HF + BCS methods, (iii) the Lipkin translational energy correction method, (iv) the calculation of the shell correction. A number of specific numerical methods have also been implemented in order to deal with large-scale multi-constraint calculations and hardware limitations: (i) the two-basis method for the HFB method, (ii) the Augmented Lagrangian Method (ALM) for multi-constraint calculations, (iii) the linear constraint method based on the approximation of the RPA matrix for multi-constraint calculations, (iv) an interface with the axial and parity-conserving Skyrme-HFB code HFBTHO, (v) the mixing of the HF or HFB matrix elements instead of the HF fields. Special care has been paid to using the code on massively parallel leadership class computers. For this purpose, the following features are now available with this version: (i) the Message Passing Interface (MPI) framework, (ii) scalable input data routines, (iii) multi-threading via OpenMP pragmas, (iv) parallel diagonalization of the HFB matrix in the simplex-breaking case using the ScaLAPACK library. Finally, several little significant errors of the previous published version were corrected. New version program summaryProgram title:HFODD (v2.49t) Catalogue identifier: ADFL_v3_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADFL_v3_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public Licence v3 No. of lines in distributed program, including test data, etc.: 190 614 No. of bytes in distributed program, including test data, etc.: 985 898 Distribution
Goerigk, Lars; Collyer, Charles A; Reimers, Jeffrey R
2014-12-18
We demonstrate the importance of properly accounting for London dispersion and basis-set-superposition error (BSSE) in quantum-chemical optimizations of protein structures, factors that are often still neglected in contemporary applications. We optimize a portion of an ensemble of conformationally flexible lysozyme structures obtained from highly accurate X-ray crystallography data that serve as a reliable benchmark. We not only analyze root-mean-square deviations from the experimental Cartesian coordinates, but also, for the first time, demonstrate how London dispersion and BSSE influence crystallographic R factors. Our conclusions parallel recent recommendations for the optimization of small gas-phase peptide structures made by some of the present authors: Hartree-Fock theory extended with Grimme's recent dispersion and BSSE corrections (HF-D3-gCP) is superior to popular density functional theory (DFT) approaches. Not only are statistical errors on average lower with HF-D3-gCP, but also the convergence behavior is much better. In particular, we show that the BP86/6-31G* approach should not be relied upon as a black-box method, despite its widespread use, as its success is based on an unpredictable cancellation of errors. Using HF-D3-gCP is technically straightforward, and we therefore encourage users of quantum-chemical methods to adopt this approach in future applications.
G(U)M(U)(S), Sedat; (O)ZDO(G)AN, Telhat
2004-01-01
Hartree-Fock-Roothaan (HFR) calculations for ground states of some atoms, i.e. He, Be, Ne, Ar, and Kr have been performed using minimal basis sets of Slater type orbitals (STOs) with integer and noninteger principal quantum numbers (integer n-STOs and noninteger n-STOs). The obtained total energies for these atoms using minimal basis sets of integer n-STOs are in good agreement with those in the previous literature. On the other hand, for the case of minimal basis sets of noninteger n-STOs, although the calculated total energies of these atoms agree well with the results in literature, some striking results have been obtained for atoms Ar and Kr. Our computational results for the energies of atoms Ar and Kr are slightly better than those in literature, by amount of 0.00222 and 0.000054 a.u., respectively. The improvement in the energies of atoms Ar and Kr may result from the efficient calculations of one-center two-electron integrals over noninteger n-STOs. For some atomic ions in their ground state,HFR calculations have been carried out using minimal basis sets of noninteger n-STOs. The obtained total energies for these atomic ions are substantially lower than those available in literature.
Nemykin, Victor N; Hadt, Ryan G
2006-10-01
Influence of molecular geometry, type of exchange-correlation functional, and contraction scheme of basis set applied at the iron nuclei have been tested in the calculation of 57Fe Mössbauer isomer shifts and quadrupole splittings for a wide range of ligand types, as well as oxidation and spin states, in inorganic and organometallic systems. It has been found that uncontraction of the s-part of Wachter's full-electron basis set at the iron nuclei does not appreciably improve the calculated isomer shifts. The observed correlations for all tested sets of geometries are close to each other and predominantly depend on the employed exchange-correlation functional with B3LYP functional being slightly better as compared to BPW91. Both hybrid (B3LYP) and pure (BPW91) exchange-correlation functionals are suitable for the calculation of isomer shifts in organometallic compounds. Surprisingly, it has been found that the hybrid B3LYP exchange-correlation functional completely fails in accurate prediction of quadrupole splittings in ferrocenes, while performance of the pure BPW91 functional for the same systems was excellent. This observation has been explained on the basis of relationship between the amount of Hartree-Fock exchange involved in the applied exchange-correlation functional and the calculated HOMO-LUMO energy gap in ferrocenes. On the basis of this explanation, use of only pure exchange-correlation functionals has been suggested for accurate prediction of Mössbauer spectra parameters in ferrocenes.
H. Mariji
2016-01-01
Full Text Available The nucleon single-particle energies (SPEs of the selected nuclei, that is, O16, Ca40, and Ni56, are obtained by using the diagonal matrix elements of two-body effective interaction, which generated through the lowest-order constrained variational (LOCV calculations for the symmetric nuclear matter with the Aυ18 phenomenological nucleon-nucleon potential. The SPEs at the major levels of nuclei are calculated by employing a Hartree-Fock inspired scheme in the spherical harmonic oscillator basis. In the scheme, the correlation influences are taken into account by imposing the nucleon effective mass factor on the radial wave functions of the major levels. Replacing the density-dependent one-body momentum distribution functions of nucleons, n(k,ρ, with the Heaviside functions, the role of n(k,ρ in the nucleon SPEs at the major levels of the selected closed shell nuclei is investigated. The best fit of spin-orbit splitting is taken into account when correcting the major levels of the nuclei by using the parameterized Wood-Saxon potential and the Aυ18 density-dependent mean field potential which is constructed by the LOCV method. Considering the point-like protons in the spherical Coulomb potential well, the single-proton energies are corrected. The results show the importance of including n(k,ρ, instead of the Heaviside functions, in the calculation of nucleon SPEs at the different levels, particularly the valence levels, of the closed shell nuclei.
Simenel, Cédric; Kedziora, David J
2011-01-01
Collisions of actinide nuclei form, during very short times of few zs ($10^{-21}$ s), the heaviest ensembles of interacting nucleons available on Earth. Such collisions are used to produce super-strong electric fields by the huge number of interacting protons to test spontaneous positron-electron pair emission (vacuum decay) predicted by the quantum electrodynamics (QED) theory. Multi-nucleon transfer in actinide collisions could also be used as an alternative way to fusion in order to produce neutron-rich heavy and superheavy elements thanks to inverse quasifission mechanisms. Actinide collisions are studied in a dynamical quantum microscopic approach. The three-dimensional time-dependent Hartree-Fock (TDHF) code {\\textsc{tdhf3d}} is used with a full Skyrme energy density functional to investigate the time evolution of expectation values of one-body operators, such as fragment position and particle number. This code is also used to compute the dispersion of the particle numbers (e.g., widths of fragment mass...
Mariji, Hodjat
2016-01-01
The nucleon single-particle energies (SPEs) of the selected closed shell nuclei; that is, 16O, 40Ca, and 56Ni, are obtained by using the diagonal matrix elements of two-body effective interaction, which generated through the lowest order constrained variational (LOCV) calculations for the symmetric nuclear matter with the AV18 phenomenological nucleon-nucleon potential. The SPEs at the major levels of nuclei are calculated by employing a Hartree-Fock inspired-scheme in the spherical harmonic oscillator basis. In the scheme, the correlation influences are taken into account by imposing the nucleon effective mass factor on the radial wave functions of the major levels. Replacing the density-dependent one-body momentum distribution functions of nucleons, n(k,rho), with the Heaviside functions, the role of n(k,rho) on the nucleon SPEs at the major levels of the selected closed shell nuclei, is investigated. The best fit of spin-orbit splitting is taken into account when correcting the major levels of the nuclei b...
Agrawal, B K
2004-01-01
We provide for the first time accurate assessments of the consequences of violations of self-consistency in the Hartree-Fock based random phase approximation (RPA) as commonly used to calculate the energy $E_c$ of the nuclear breathing mode. Using several Skyrme interactions we find that the self-consistency violated by ignoring the spin-orbit interaction in the RPA calculation causes a spurious enhancement of the breathing mode energy for spin unsaturated systems. Contrarily, neglecting the Coulomb interaction in the RPA or performing the RPA calculations in the TJ scheme underestimates the breathing mode energy. Surprisingly, our results for the $^{90}$Zr and $^{208}$Pb nuclei for several Skyrme type effective nucleon-nucleon interactions having a wide range of nuclear matter incompressibility ($K_{nm} \\sim 215 - 275$ MeV) and symmetry energy ($J \\sim 27 - 37$ MeV) indicate that the net uncertainty ($\\delta E_c \\sim 0.3$ MeV) is comparable to the experimental one.
Caffarel, Michel; Scemama, Anthony; Ramírez-Solís, Alejandro
2014-01-01
We present a comparative study of the spatial distribution of the spin density (SD) of the ground state of CuCl2 using Density Functional Theory (DFT), quantum Monte Carlo (QMC), and post-Hartree-Fock wavefunction theory (WFT). A number of studies have shown that an accurate description of the electronic structure of the lowest-lying states of this molecule is particularly challenging due to the interplay between the strong dynamical correlation effects in the 3d shell of the copper atom and the delocalization of the 3d hole over the chlorine atoms. It is shown here that qualitatively different results for SD are obtained from these various quantum-chemical approaches. At the DFT level, the spin density distribution is directly related to the amount of Hartree-Fock exchange introduced in hybrid functionals. At the QMC level, Fixed-node Diffusion Monte Carlo (FN-DMC) results for SD are strongly dependent on the nodal structure of the trial wavefunction employed (here, Hartree-Fock or Kohn-Sham with a particula...
Dobaczewski, J.; Olbratowski, P.
2005-05-01
We describe the new version (v2.08k) of the code HFODD which solves the nuclear Skyrme-Hartree-Fock or Skyrme-Hartree-Fock-Bogolyubov problem by using the Cartesian deformed harmonic-oscillator basis. Similarly as in the previous version (v2.08i), all symmetries can be broken, which allows for calculations with angular frequency and angular momentum tilted with respect to the mass distribution. In the new version, three minor errors have been corrected. New Version Program SummaryTitle of program: HFODD; version: 2.08k Catalogue number: ADVA Catalogue number of previous version: ADTO (Comput. Phys. Comm. 158 (2004) 158) Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADVA Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland Does the new version supersede the previous one: yes Computers on which this or another recent version has been tested: SG Power Challenge L, Pentium-II, Pentium-III, AMD-Athlon Operating systems under which the program has been tested: UNIX, LINUX, Windows-2000 Programming language used: Fortran Memory required to execute with typical data: 10M words No. of bits in a word: 64 No. of lines in distributed program, including test data, etc.: 52 631 No. of bytes in distributed program, including test data, etc.: 266 885 Distribution format:tar.gz Nature of physical problem: The nuclear mean-field and an analysis of its symmetries in realistic cases are the main ingredients of a description of nuclear states. Within the Local Density Approximation, or for a zero-range velocity-dependent Skyrme interaction, the nuclear mean-field is local and velocity dependent. The locality allows for an effective and fast solution of the self-consistent Hartree-Fock equations, even for heavy nuclei, and for various nucleonic ( n-particle n-hole) configurations, deformations, excitation energies, or angular momenta. Similar Local Density Approximation in the particle-particle channel, which is equivalent to using a zero
Shell Model Study on the Proton Pigmy Dipole Resonances in ~(17, 18)Ne
无
2011-01-01
The proton pygmy dipole resonances (PDRs) in proton rich nuclei 17, 18Ne have been investigated in the framework of interacting shell model. The shell model with the self-consistent Skyrme-Hartree-Fock wave functions has well reproduced
Configuration mixing calculations in soluble models
Cambiaggio, M. C.; Plastino, A.; Szybisz, L.; Miller, H. G.
1983-07-01
Configuration mixing calculations have been performed in two quasi-spin models using basis states which are solutions of a particular set of Hartree-Fock equations. Each of these solutions, even those which do not correspond to the global minimum, is found to contain interesting physical information. Relatively good agreement with the exact lowest-lying states has been obtained. In particular, one obtains a better approximation to the ground state than that provided by Hartree-Fock.
Relativistic Rotating Vector Model
Lyutikov, Maxim
2016-01-01
The direction of polarization produced by a moving source rotates with the respect to the rest frame. We show that this effect, induced by pulsar rotation, leads to an important correction to polarization swings within the framework of rotating vector model (RVM); this effect has been missed by previous works. We construct relativistic RVM taking into account finite heights of the emission region that lead to aberration, time-of-travel effects and relativistic rotation of polarization. Polarizations swings at different frequencies can be used, within the assumption of the radius-to-frequency mapping, to infer emission radii and geometry of pulsars.
Relativistic heavy ion collisions with realistic non-equilibrium mean fields
Fuchs, C; Wolter, H H
1996-01-01
We study the influence of non-equilibrium phase space effects on the dynamics of heavy ion reactions within the relativistic BUU approach. We use realistic Dirac-Brueckner-Hartree-Fock (DBHF) mean fields determined for two-Fermi-ellipsoid configurations, i.e. for colliding nuclear matter, in a local phase space configuration approximation (LCA). We compare to DBHF mean fields in the local density approximation (LDA) and to the non-linear Walecka model. The results are further compared to flow data of the reaction Au on Au at 400 MeV per nucleon measured by the FOPI collaboration. We find that the DBHF fields reproduce the experiment if the configuration dependence is taken into account. This has also implications on the determination of the equation of state from heavy ion collisions.
Relativistic Effects and Three-Nucleon Forces in Nuclear Matter and Nuclei
Müther, Herbert; Ma, Zhongyu
2016-01-01
We review a large body of predictions obtained within the framework of relativistic meson theory together with the Dirac-Brueckner-Hartree-Fock approach to nuclear matter and finite nuclei. The success of this method has been largely related to its ability to take into account important three-body effects. Therefore, the overarching theme of this article is the interpretation of the so-called "Dirac effects" as an effective three-nucleon force. We address the equation of state of isospin symmetric and asymmetric nucleonic matter and related issues, ranging from proton and neutron density distributions to momentum distributions and short-range correlations. A central part of the discussion is devoted to the optical model potential for nucleon-nucleus scattering. We also take the opportunity to explore similarities and differences with predictions based on the increasingly popular chiral effective field theory.
Iso-spin Dependent Microscopic Optical Model Potential Based on Dirac Bruckner Haretree Fock Method
无
2011-01-01
The microscopic optical model is investigated in the Dirac-Brueckner-Hartree-Fock (DBHF) framework with Bonn B meson exchange potential. Both real and imaginary parts of isospin-dependent self-energies are derived from a strict projection
Salah, Wa'el; Hassouneh, Ola
2017-04-01
We computed the energy levels, oscillator strengths f_{ij}, the radiative transition rates A_{ij}, the Landé g -factor, the magnetic dipole moment and the electric quadrupole hyperfine constants of the intermediate Rydberg series ns [k]J ( 4 ≤ n ≤ 6), nd [k]J (3 ≤ n ≤ 4), np [k]J (4 ≤ n ≤ 5) relative to the ground state 3p6 1S0 for neutral argon atom spectra. The values are obtained in the framework of the multiconfiguration Dirac-Hartree-Fock (MCDHF) approach. In this approach, Breit interaction, leading quantum electrodynamics (QED) effects and self-energy correction are taken into account. Moreover, these spectroscopic parameters have been calculated for many levels belonging to the configuration 3p54s, 3p55s, 3p56s, 3p53d, 3p54d, 3p54p, 3p55p as well as for transitions between levels 3p54s-3p54p, 3p54p-3p53d, 3p54p-3p55s, 3p55s-3p55p and 3p55p-3p56s. The large majority of the lines from the 4p-5s and 4p-3d, 5s-5p and 5p-6s transition arrays have been observed and the calculations are consistent with the J -file-sum rule. The obtained theoretical values are compared with previous experimental and theoretical data available in the literature. An overall satisfactory agreement is noticed allowing assessing the reliability of our data.
Sundholm, Dage; Olsen, Jeppe
1993-04-01
The atomic quadrupole moments Qzz of Be(2s2p;3P2), Al(3p;2P3/2), In(5p;2P3/2), Ne(2p53s3P2), Ar(3p54s;3P2), Kr(4p55s;3P2), and Xe(5p56s;3P2) have been calculated using a finite-element multiconfiguration Hartree-Fock method. The obtained Qzz(Be) of 2.265 a.u. agrees with previously calculated values. The calculated Qzz(Al) and Qzz(In) of 2.579 and 3.165 a.u. are in good agreement with the experimental values of 2.53(15) a.u. and 2.94(10) a.u. A large s-d polarization contribution to the Qzz of the rare gases is found in the present calculations. The correlation contributions from double (D), triple (T), and quadruple (Q) excitations to the Qzz of the rare gases alternate; the total DTQ correlation contribution is negligibly small for Ne, Ar, and Kr, while the DTQ correlation contribution to the Qzz(Xe) is 25% of the final Qzz. The final values are Qzz(Ne)=-0.0506 a.u., Qzz(Ar)=-0.0553 a.u., Qzz(Kr)=+0.0601 a.u., and Qzz(Xe)=+0.4505 a.u., as compared to the experimental values of -0.048(5) a.u., -0.042(4) a.u., +0.046(5) a.u., and +0.30(3) a.u. for Ne, Ar, Kr, and Xe, respectively.
Phillips, Jordan J; Peralta, Juan E
2011-01-21
We assess the dependence of magnetic exchange couplings on the variation of Hartree-Fock exchange (HFX) admixture in global hybrid functionals and the range-separation parameter ω in range-separated hybrid functionals in a set of 12 spin-1/2 binuclear transition metal complexes. The global hybrid PBEh (hybrid Perdew-Burke-Ernzerhof) and range-separated hybrids HSE (Heyd-Scuseria-Ernzerhof) and LC-ωPBE (long-range corrected hybrid PBE) are employed for this assessment, and exchange couplings are calculated from energy differences within the framework of the spin-projected approach. It is found that these functionals perform optimally for magnetic exchange couplings with 35% HFX admixture for PBEh, ω = 0.50 a.u.(-1) for LC-ωPBE, and ω at or near 0.0 a.u.(-1) for HSE (which corresponds to PBEh). We find that in their standard respective forms, LC-ωPBE slightly outperforms PBEh, while PBEh with 35% HFX yields exchange couplings closer to experiment than those of LC-ωPBE with ω = 0.50 a.u.(-1). Additionally, we show that the profile of exchange couplings with respect to ω in HSE is appreciably flat from 0 to 0.2 a.u.(-1). This combined with the fact that HSE is computationally more tractable than global hybrids makes HSE an attractive alternative for the evaluation of exchange couplings in extended systems. These results are rationalized with respect to how varying the parameters within these functionals affects the delocalization of the magnetic orbitals, and conclusions are made regarding the relative importance of range separation versus global mixing of HFX for the calculation of exchange couplings.
Umar, A. S.; Oberacker, V. E.; Simenel, C.
2016-08-01
Background: Synthesis of superheavy elements (SHEs) with fusion-evaporation reactions is strongly hindered by the quasifission (QF) mechanism which prevents the formation of an equilibrated compound nucleus and which depends on the structure of the reactants. New SHEs have been recently produced with doubly-magic 48Ca beams. However, SHE synthesis experiments with single-magic 50Ti beams have so far been unsuccessful. Purpose: In connection with experimental searches for Z =117 ,119 superheavy elements, we perform a theoretical study of fusion and quasifission mechanisms in 48Ca,50Ti+249Bk reactions in order to investigate possible differences in reaction mechanisms induced by these two projectiles. Methods: The collision dynamics and the outcome of the reactions are studied using unrestricted time-dependent Hartree-Fock (TDHF) calculations as well as the density-constrained TDHF method to extract the nucleus-nucleus potentials and the excitation energy in each fragment. Results: Nucleus-nucleus potentials, nuclear contact times, masses and charges of the fragments, as well as their kinetic and excitation energies strongly depend on the orientation of the prolate 249Bk nucleus. Long contact times associated with fusion are observed in collisions of both projectiles with the side of the 249Bk nucleus, but not on collisions with its tip. The energy and impact parameter dependencies of the fragment properties, as well as their mass-angle and mass-total kinetic energy correlations are investigated. Conclusions: Entrance channel reaction dynamics are similar with both 48Ca and 50Ti projectiles. Both are expected to lead to the formation of a compound nucleus by fusion if they have enough energy to get in contact with the side of the 249Bk target.
de Lara-Castells, María Pilar; Fernández-Perea, Ricardo; Madzharova, Fani; Voloshina, Elena
2016-06-01
The adsorption of noble gases on metallic surfaces represents a paradigmatic case of van-der-Waals (vdW) interaction due to the role of screening effects on the corrugation of the interaction potential [J. L. F. Da Silva et al., Phys. Rev. Lett. 90, 066104 (2003)]. The extremely small adsorption energy of He atoms on the Mg(0001) surface (below 3 meV) and the delocalized nature and mobility of the surface electrons make the He/Mg(0001) system particularly challenging, even for state-of-the-art vdW-corrected density functional-based (vdW-DFT) approaches [M. P. de Lara-Castells et al., J. Chem. Phys. 143, 194701 (2015)]. In this work, we meet this challenge by applying two different procedures. First, the dispersion-corrected second-order Möller-Plesset perturbation theory (MP2C) approach is adopted, using bare metal clusters of increasing size. Second, the method of increments [H. Stoll, J. Chem. Phys. 97, 8449 (1992)] is applied at coupled cluster singles and doubles and perturbative triples level, using embedded cluster models of the metal surface. Both approaches provide clear evidences of the anti-corrugation of the interaction potential: the He atom prefers on-top sites, instead of the expected hollow sites. This is interpreted as a signature of the screening of the He atom by the metal for the on-top configuration. The strong screening in the metal is clearly reflected in the relative contribution of successively deeper surface layers to the main dispersion contribution. Aimed to assist future dynamical simulations, a pairwise potential model for the He/surface interaction as a sum of effective He-Mg pair potentials is also presented, as an improvement of the approximation using isolated He-Mg pairs.
Hamel, Sébastien; Casida, Mark E.; Salahub, Dennis R.
2001-05-01
The Roothaan-Hartree-Fock (HF) method has been implemented in deMon-DynaRho within the resolution-of-the-identity (RI) auxiliary-function approximation. While previous studies have focused primarily upon the effect of the RI approximation on total energies, very little information has been available regarding the effect of the RI approximation on orbital energies, even though orbital energies play a central role in many theories of ionization and excitation. We fill this gap by testing the accuracy of the RI approximation against non-RI-HF calculations using the same basis sets, for the occupied orbital energies and an equal number of unoccupied orbital energies of five small molecules, namely CO, N2, CH2O, C2H4, and pyridine (in total 102 orbitals). These molecules have well-characterized excited states and so are commonly used to test and validate molecular excitation spectra computations. Of the deMon auxiliary basis sets tested, the best results are obtained with the (44) auxiliary basis sets, yielding orbital energies to within 0.05 eV, which is adequate for analyzing typical low resolution polyatomic molecule ionization and excitation spectra. Interestingly, we find that the error in orbital energies due to the RI approximation does not seem to increase with the number of electrons. The absolute RI error in the orbital energies is also roughly related to their absolute magnitude, being larger for the core orbitals where the magnitude of orbital energy is large and smallest where the molecular orbital energy is smallest. Two further approximations were also considered, namely uniterated ("zero-order") and single-iteration ("first-order") calculations of orbital energies beginning with a local density approximation initial guess. We find that zero- and first-order orbital energies are very similar for occupied but not for unoccupied orbitals, and that the first-order orbital energies are fairly close to the corresponding fully converged values. Typical root
Matta, Chérif F
2010-04-30
This article compares molecular properties and atomic properties defined by the quantum theory of atoms in molecules (QTAIM) obtained from three underlying levels of theory: MP2(full), density functional theory (DFT) (B3LYP), and Hartree-Fock (H-F). The same basis set (6-311++G(d,p)) has been used throughout the study. The calculations and comparisons were applied to a set of 30 small molecules representing common fragments of biological molecules. The molecular properties investigated are the energies and the electrostatic moments (up to and including the quadrupoles), and the atomic properties include electron populations (and atomic charge), atomic dipolar and quadrupolar polarizations, atomic volumes, and corrected and raw atomic energies. The Cartesian distance between dipole vectors and the Frobenius distance between the quadrupole tensors calculated at the three levels of theory provide a measure of their correlation (or lack thereof). With the exception of energies (atomic and molecular), it is found that both DFT and H-F are in excellent agreement with MP2, especially with regards to the electrostatic mutipoles up to the quadrupoles, but DFT and MP2 agree better in almost all studied properties (with the exception of molecular geometries). QTAIM properties whether obtained from H-F, DFT(B3LYP), or MP2 calculations when used in the construction of empirical correlations with experiment such as quantitative structure-activity-(or property)-relationships (QSAR/QSPR) are equivalent (because the properties calculated at the three levels are very highly correlated among themselves with r(2) typically >0.95, and therefore preserving trends). These results suggest that the massive volume of results that were published in the older literature at the H-F level is valid especially when used to study trends or in QSAR or QSPR studies, and, as long as our test set of molecules is representative, there is no pressing need to re-evaluate them at other levels of theory
Simenel, Cédric; Golabek, Cédric; Kedziora, David J.
2011-10-01
Collisions of actinide nuclei form, during very short times of few zs (10-21 s), the heaviest ensembles of interacting nucleons available on Earth. Such collisions are used to produce super-strong electric fields by the huge number of interacting protons to test spontaneous positron-electron pair emission (vacuum decay) predicted by the quantum electrodynamics (QED) theory. Multi-nucleon transfer in actinide collisions could also be used as an alternative way to fusion in order to produce neutron-rich heavy and superheavy elements thanks to inverse quasifission mechanisms. Actinide collisions are studied in a dynamical quantum microscopic approach. The three-dimensional time-dependent Hartree-Fock (TDHF) code tdhf3d is used with a full Skyrme energy density functional to investigate the time evolution of expectation values of one-body operators, such as fragment position and particle number. This code is also used to compute the dispersion of the particle numbers (e.g., widths of fragment mass and charge distributions) from TDHF transfer probabilities, on the one hand, and using the BalianVeneroni variational principle, on the other hand. A first application to test QED is discussed. Collision times in 238U+238U are computed to determine the optimum energy for the observation of the vacuum decay. It is shown that the initial orientation strongly affects the collision times and reaction mechanism. The highest collision times predicted by TDHF in this reaction are of the order of ~ 4 zs at a center of mass energy of 1200 MeV. According to modern calculations based on the Dirac equation, the collision times at Ecm > 1 GeV are sufficient to allow spontaneous electron-positron pair emission from QED vacuum decay, in case of bare uranium ion collision. A second application of actinide collisions to produce neutron-rich transfermiums is discussed. A new inverse quasifission mechanism associated to a specific orientation of the nuclei is proposed to produce transfermium
Schunck, N; McDonnell, J; Satula, W; Sheikh, J A; Staszczak, A; Stoitsov, M; Toivanen, P
2011-01-01
We describe the new version (v2.49s) of the code HFODD which solves the nuclear Skyrme Hartree-Fock (HF) or Skyrme Hartree-Fock-Bogolyubov (HFB) problem by using the Cartesian deformed harmonic-oscillator basis. In the new version, we have implemented the following physics features: (i) the isospin mixing and projection, (ii) the finite temperature formalism for the HFB and HF+BCS methods, (iii) the Lipkin translational energy correction method, (iv) the calculation of the shell correction. A number of specific numerical methods have also been implemented in order to deal with large-scale multi-constraint calculations and hardware limitations: (i) the two-basis method for the HFB method, (ii) the Augmented Lagrangian Method (ALM) for multi-constraint calculations, (iii) the linear constraint method based on the approximation of the RPA matrix for multi-constraint calculations, (iv) an interface with the axial and parity-conserving Skyrme-HFB code HFBTHO, (v) the mixing of the HF or HFB matrix elements instead...
Kedziora David J.
2011-10-01
Full Text Available Collisions of actinide nuclei form, during very short times of few zs (10−21 s, the heaviest ensembles of interacting nucleons available on Earth. Such collisions are used to produce super-strong electric ﬁelds by the huge number of interacting protons to test spontaneous positron-electron pair emission (vacuum decay predicted by the quantum electrodynamics (QED theory. Multi-nucleon transfer in actinide collisions could also be used as an alternative way to fusion in order to produce neutron-rich heavy and superheavy elements thanks to inverse quasiﬁssion mechanisms. Actinide collisions are studied in a dynamical quantum microscopic approach. The three-dimensional time-dependent Hartree-Fock (TDHF code tdhf3d is used with a full Skyrme energy density functional to investigate the time evolution of expectation values of one-body operators, such as fragment position and particle number. This code is also used to compute the dispersion of the particle numbers (e.g., widths of fragment mass and charge distributions from TDHF transfer probabilities, on the one hand, and using the BalianVeneroni variational principle, on the other hand. A ﬁrst application to test QED is discussed. Collision times in 238U+238U are computed to determine the optimum energy for the observation of the vacuum decay. It is shown that the initial orientation strongly affects the collision times and reaction mechanism. The highest collision times predicted by TDHF in this reaction are of the order of ~ 4 zs at a center of mass energy of 1200 MeV. According to modern calculations based on the Dirac equation, the collision times at Ecm > 1 GeV are suﬃcient to allow spontaneous electron-positron pair emission from QED vacuum decay, in case of bare uranium ion collision. A second application of actinide collisions to produce neutron-rich transfermiums is discussed. A new inverse quasiﬁssion mechanism associated to a speciﬁc orientation of the nuclei is proposed to
Mackrodt, W. C.
1999-02-01
First principles periodic Hartree-Fock calculations are reported for the P4 2/ mnm(rutile), I4 1/ amd(anatase), Pbca(brookite), Pnma(ramsdellite), Pcbn(colombite), Fdoverline3m(spinel), and Imma(orthorhombic) polymorphs of TiO 2, from which the predicted order of stability is The calculated difference in energy between the rutile and anatase structures is 0.02-0.06 eV, in good agreement with a recent local density approximation (LDA) estimate of 0.033 eV and an experiment enthalpy difference of 0.05 eV. The corresponding Hartree-Fock and LDA differences for the brookite structure are 0.06 and 0.058 eV, respectively. The calculated volumes, which are based on isotropic volume-optimized Hartree-Fock energies, are also in good agreement with recent LDA calculations and with experiment. Spin-unrestricted calculations are reported for the Fmoverline3m, Imma, Pnma, and P4 2/ mmmof LiTiO 2, where the stability is in the order The only reported phase for LiTiO 2is Fmoverline3m, for which the calculated volume is in good agreement with experiment. From the relative stabilities of TiO 2and LiTiO 2, the relative lithium insertion potentials corresponding to TiO 2 → LiTiO 2are deduced, with a maximum variation of 1.6 eV for the different polymorphic routes. The maximum voltage predicted is that for the Immaroute which is ˜1 eV larger than that for Pnma. Direct comparisons with the calculated energy for C2/ mLi 0.5MnO 2 → LiMnO 2lead to an estimate of the voltage for ImmaTiO 2 → LiTiO 2of ˜1.3 eV, which is ˜2.5 eV anodicto the Mn system. The corresponding values for the Pnmapolymorphic route are ˜3 and ˜3.5 eV, respectively. Mulliken population analyses indicate that lithium is completely ionized in LiTiO 2and that the charge transfer is predominantly to the oxygen sublattice. There is a rehybridization of the titanium valence orbitals leading to a slight increase in the 3 dpopulation and strong localization of spin density at the titanium sites with local moments of
Lambda Hypernuclei in a Chiral Hadronic Model
LIANG Yin-Hua; GUO Hua
2005-01-01
@@ Nuclear matter calculations in a chiral hadronic model have been performed. It has been found that the scalar and the vector potentials and binding energies per nucleon in the chiral hadronic model are very close to those of the microscopic relativistic Brueckner-Hartree-Fock calculations. The good results for finite nuclei can be obtained in the mean field approximation only if scalar mass ms and coupling constant gs have been improved with the fixed values of cs2 ≡ g2s(M/ms)2 as those given by the original parameter sets of the chiral hadronic model. Then the chiral hadronic model is extended to lambda hypernuclei. Our results predicted by the chiral hadronic model are compared with those by the nonlinear Walecka model. It has been shown that the hadronic model can also be used to describe lambda hypernuclei successfully.
Inakura, T; Yamagami, M; Matsuyanagi, K
2002-01-01
With the use of the symmetry-unrestricted cranked Skyrme-Hartree-Fock method in the three-dimensional coordinate-mesh representation, we have carried out a systematic theoretical search for the superdeformed and hyperdeformed rotational bands in the mass A=30-50 region. Along the N=Z line, we have found superdeformed solutions in sup 3 sup 2 S, sup 3 sup 6 Ar, sup 4 sup 0 Ca, sup 4 sup 4 Ti, and hyperdeformed solutions in sup 3 sup 6 Ar, sup 4 sup 0 Ca, sup 4 sup 4 Ti, sup 4 sup 8 Cr. The superdeformed band in sup 4 sup 0 Ca is found to be extremely soft against both the axially symmetric (Y sub 3 sub 0) and asymmetric (Y sub 3 sub 1) octupole deformations. An interesting role of symmetry breaking in the mean field is pointed out.
Lacivita, Valentina; Rérat, Michel; Kirtman, Bernard; Ferrero, Mauro; Orlando, Roberto; Dovesi, Roberto
2009-11-01
The high-frequency dielectric ɛ and the first nonlinear electric susceptibility χ(2) tensors of crystalline potassium dihydrogen phosphate (KH2PO4) are calculated by using the coupled perturbed Hartree-Fock and Kohn-Sham methods as implemented in the CRYSTAL code. The effect of basis sets of increasing size on ɛ and χ(2) is explored. Five different levels of theory, namely, local-density approximation, generalized gradient approximation (PBE), hybrids (B3LYP and PBE0), and HF are compared using the experimental and theoretical structures corresponding not only to the tetragonal geometry I4d2 at room temperature but also to the orthorhombic phase Fdd2 at low temperature. Comparison between the two phases and their optical behavior is made. The calculated results for the tetragonal phase are in good agreement with the experimental data.
Langhoff, S. R.; Scott, W. R.; Suzuki, N.; Chong, D. P.
1979-01-01
Ordinary Rayleigh-Schroudinger perturbation theory with Moller-Plesset (RSMP) partitioning is used to calculate second- and third-order correlation corrections to the CHF polarizability and dipole moment of the water molecule by a finite-field procedure. Pade approximants are found to be useful in accelerating the convergence of the property perturbation expansions. Field-induced polarization functions suitable for polarizability calculations are determined. The average polarizability calculated, neglecting vibrational averaging, with Dunning's (9s5p/4s-4s2p/2s) contracted GTO basis set augmented by field-induced lslp2d/lp polarization functions is within 3 per cent of the experimental result. Correlation corrections to the dipole moment and polarizability of the water molecule calculated by the finite-field RSMP and single + double excitation CI(SDCI) methods for the same basis set are found to be in close agreement. The RSMP approach has the advantages of being size-consistent and of being capable of greater efficiency than the SCDI method. Comparative calculations carried out using Epstein-Nesbet partitioning show that through third order RSEN correlation perturbation expansions for the dipole moment and polarizability are less rapidly convergent than RSMP expansions. However, reasonable accord with RSMP results can be achieved by using Pade approximants to accelerate the convergence of RSEN energy perturbation expansions. The convergence of RSMP property correlation expansions based on the zeroth-order uncoupled-Hartree-Fock (UCHF) and coupled-Hartree-Fock (CHF) approximations are compared through third order. Whereas the CHF + RSMP expansions are for practical purposes fully converged, the UCHF + RSMP expansions are not adequately converged.
Lee, Y.S.
1977-11-01
The effects of the 4f shell of electrons and the relativity of valence electrons are compared. The effect of 4f shell (lanthanide contraction) is estimated from the numerical Hartree-Fock (HF) calculations of pseudo-atoms corresponding to Hf, Re, Au, Hg, Tl, Pb and Bi without 4f electrons and with atomic numbers reduced by 14. The relativistic effect estimated from the numerical Dirac-Hartree-Fock (DHF) calculations of those atoms is comparable in the magnitude with that of the 4f shell of electrons. Both are larger for 6s than for 5d or 6p electrons. The various relativistic effects on valence electrons are discussed in detail to determine the proper level of the approximation for the valence electron calculations of systems with heavy elements. An effective core potential system has been developed for heavy atoms in which relativistic effects are included in the effective potentials.
Rajat K. Chaudhuri
2003-12-01
Full Text Available Abstract: The coupled cluster based linear response theory which is applicable to the direct calculation of atomic and molecular properties are presented and applied to compute the ionization potentials and excitation energies of light and moderately heavy atoms. The eÃ‚Â®ect of electron correlation on the ground and excited states is studied using Hartree-Fock, Dirac-Fock and approximate two-component relativistic spinors.
Integrable Gross-Neveu models with fermion-fermion and fermion-antifermion pairing
Thies, Michael
2014-01-01
The massless Gross-Neveu and chiral Gross-Neveu models are well known examples of integrable quantum field theories in 1+1 dimensions. We address the question whether integrability is preserved if one either replaces the four-fermion interaction in fermion-antifermion channels by a dual interaction in fermion-fermion channels, or if one adds such a dual interaction to an existing integrable model. The relativistic Hartree-Fock-Bogoliubov approach is adequate to deal with the large N limit of such models. In this way, we construct and solve three integrable models with Cooper pairing. We also identify a candidate for a fourth integrable model with maximal kinematic symmetry, the "perfect" Gross-Neveu model. This type of field theories can serve as exactly solvable toy models for color superconductivity in quantum chromodynamics.
Generalized quantum similarity in atomic systems: A quantifier of relativistic effects
Martín, A. L.; Angulo, J. C.; Antolín, J.; López-Rosa, S.
2017-02-01
Quantum similarity between Hartree-Fock and Dirac-Fock electron densities reveals the depth of relativistic effects on the core and valence regions in atomic systems. The results emphasize the relevance of differences in the outermost subshells, as pointed out in recent studies by means of Shannon-like functionals. In this work, a generalized similarity functional allows us to go far beyond the Shannon-based analyses. The numerical results for systems throughout the Periodic Table show that discrepancies between the relativistic and non-relativistic descriptions are patently governed by shell-filling patterns.
Relativistic small-core pseudopotentials for actinium, thorium, and protactinium.
Weigand, Anna; Cao, Xiaoyan; Hangele, Tim; Dolg, Michael
2014-04-03
Small-core pseudopotentials for actinium, thorium, and protactinium have been energy-adjusted to multiconfiguration Dirac-Hartree-Fock reference data based on the Dirac-Coulomb-Breit Hamiltonian and the Fermi nucleus model. Corresponding optimized valence basis sets of polarized valence quadruple-ζ quality are presented. Atomic test calculations for the first four ionization potentials show satisfactory results at both the Hartree-Fock and the multireference averaged coupled-pair functional level. Highly correlated Fock-space coupled cluster calculations demonstrate that the new pseudopotentials yield ionization potentials, which are in excellent agreement with corresponding all-electron results and experimental data. The pseudopotentials and basis sets supplement a similar set previously published for uranium.
Shen, Xiaozhi; Liu, Juan; Zhou, Fuyang
2016-10-01
Wavefunctions were determined using the multi-configuration Dirac-Hartree-Fock method. The core-core, core-valence, valence correlation, Breit interaction and quantum electrodynamics effects, as well as some higher-order correlation effects, were considered to obtain accurate wavelengths (λ), oscillator strengths (gf) and transition rates (A) of 2s22p2 - 2s2p3, 2s2p3 - 2s22pnl (n ≥ 3) and 2s2p3 - 2s2p23s E1 transitions. The branching ratio of 2s2p3 5S^o_2 (namely Aλ2143.45/Aλ2139.68) based on the latest calculation of 2.462 ± 0.119 is recommended for the determination of a nebula's electron temperature and electron density. The largest calculated gf value of 2s2p3 - 2s22p4p is λ630.65, differing from that of λ1060.2 (i.e. 2s2p3 3P^o_2 - 2s22p4p 3S1) that was observed with the largest intensities in the Orion Nebula spectrum. In addition, the energy levels and the splittings of 2s2p3, the extremely difficult calculations of the rates of two-electron one-photon transitions as well as those of the very small intercombination A of 2s2p3 5S^o_2 were studied in detail. Because of the weak spin-orbit interaction, accurately calculating the levels 3P^o_{1,2,0} (or 3D^o_{3,2,1}) and their transition matrix elements is very sensitive to relativistic and electron correlation effects. A special case for this is when the transition operators synchronously applied to wavefunctions with regard to 2s2p3 3Po and 2s22pnl (n = 4) become extremely sensitive to some higher-order correlation effects.
Kussmann, Jörg; Ochsenfeld, Christian
2007-11-28
A density matrix-based time-dependent self-consistent field (D-TDSCF) method for the calculation of dynamic polarizabilities and first hyperpolarizabilities using the Hartree-Fock and Kohn-Sham density functional theory approaches is presented. The D-TDSCF method allows us to reduce the asymptotic scaling behavior of the computational effort from cubic to linear for systems with a nonvanishing band gap. The linear scaling is achieved by combining a density matrix-based reformulation of the TDSCF equations with linear-scaling schemes for the formation of Fock- or Kohn-Sham-type matrices. In our reformulation only potentially linear-scaling matrices enter the formulation and efficient sparse algebra routines can be employed. Furthermore, the corresponding formulas for the first hyperpolarizabilities are given in terms of zeroth- and first-order one-particle reduced density matrices according to Wigner's (2n+1) rule. The scaling behavior of our method is illustrated for first exemplary calculations with systems of up to 1011 atoms and 8899 basis functions.
Andrea Alparone
2014-05-01
Structural, energetic, spectroscopic, linear and nonlinear optical (NLO) properties of the environmental mutagens 1- and 3-nitro-6-azabenzo[]pyrene -oxides were characterized by means of Hartree-Fock as well as B3LYP and CAM-B3LYP density functional theory computations. The NLO investigations were performed for the second harmonic generation (SHG) and electro-optical Pockels effect (EOPE) at the incident wavelength of 1064 nm. The results show that, the predicted structures, vibrational spectra, nucleus independent chemical shifts, ionization energy, electron affinity as well as electronic polarizabilities are little influenced by the position of the nitro substituent. Differently, the dipole moment () and the first-order hyperpolarizabilities () are significantly dependent on the isomerization. The rather different mutagenic activity of the investigated isomers could be related to their diverse polarity. At the CAM-B3LYP level, when passing from the 1- to the 3-nitro-6-azabenzo[a]pyrene -oxide isomer, the datum increases by about 5 D (a factor of three), whereas the static and dynamic values decrease by ca. 50%. Dipole moment measurement and SHG and EOPE NLO techniques are potentially useful to distinguish these important environmental mutagens.
Mamedov, B. A.; Çopuroğlu, E.
2016-06-01
In this work, we study the effects of self-friction field on the states of a single configuration of closed and open shells by using the Combined Hartree-Fock-Roothaan equations for atomic-molecular and nuclear systems. Here, we present a program that implements the evaluation of the various properties of atoms and molecular systems with respect to the various values of self-friction quantum numbers. An especially fast and accurate algorithm for the calculation of the self-friction multicenter molecular integrals is obtained by using one-range addition theorems. To demonstrate the action of self-friction field on the atomic and molecular systems we have performed the calculations of H2O, CH3, CH2 and NH3 molecules. For the derivations of the orbital, kinetic and total energies and linear combination coefficients, the results are given for various values of self-friction quantum numbers. For various values of self-friction quantum numbers the obtained results of the orbital, kinetic and total energies and linear combination coefficients have been analyzed.
He, Xiao; Ryu, Shinsei; Hirata, So
2014-01-14
Finite-temperature extensions of ab initio Gaussian-basis-set spin-restricted Hartree-Fock (HF) and second-order many-body perturbation (MP2) theories are implemented for infinitely extended, periodic, one-dimensional solids and applied to the Peierls and charge-density-wave (CDW) transitions in polyyne and all-trans polyacetylene. The HF theory predicts insulating CDW ground states for both systems in their equidistant structures at low temperatures. In the same structures, they turn metallic at high temperatures. Starting from the "dimerized" low-temperature equilibrium structures, the systems need even higher temperatures to undergo a Peierls transition, which is accompanied by geometric as well as electronic distortions from dimerized to non-dimerized forms. The conventional finite-temperature MP2 theory shows a sign of divergence in any phase at any nonzero temperature and is useless. The renormalized finite-temperature MP2 (MP2R) theory is divergent only near metallic electronic structures, but is well behaved elsewhere. MP2R also predicts CDW and Peierls transitions occurring at two different temperatures. The effect of electron correlation is primarily to lower the Peierls transition temperature.
A J John; S D Maharaj
2011-09-01
We obtain a class of solutions to the Einstein–Maxwell equations describing charged static spheres. Upon specifying particular forms for one of the gravitational potentials and the electric ﬁeld intensity, the condition for pressure isotropy is transformed into a hypergeometric equation with two free parameters. For particular parameter values we recover uncharged solutions corresponding to speciﬁc neutron star models. We ﬁnd two charged solutions in terms of elementary functions for particular parameter values. The ﬁrst charged model is physically reasonable and the metric functions and thermodynamic variables are well behaved. The second charged model admits a negative energy density and violates the energy conditions.
Relativistic calculation of the SeH{sub 2} and TeH{sub 2} photoelectron spectra
Pernpointner, Markus [Theoretische Chemie, Universitaet Heidelberg, Im Neuenheimer Feld 229, D-69120 Heidelberg (Germany)], E-mail: Markus.Pernpointner@pci.uni-heidelberg.de
2006-10-26
Photoelectron (PE) spectra provide detailed insight into the electronic structure of atoms, molecules and solids. Hereby electron correlation and relativistic effects influence the structure of the PE spectrum in a complicated way necessitating a consistent theoretical treatment. By embedding the one-particle propagator technique in a four-component framework the interplay between relativistic and correlation effects can be described correctly. In this article the Dirac-Hartree-Fock algebraic diagrammatic construction scheme (DHF-ADC) together with recent applications is reviewed and fully relativistic PE spectra of SeH{sub 2} and TeH{sub 2} in combination with basis set studies are presented.
Linear response at the 4-component relativistic level
Saue, T.; Jensen, Hans Jørgen Aagaard
2003-01-01
The theory, implementation, and application of linear response at the 4-component relativistic closed-shell Hartree-Fock level based on the concept of quasienergy and time averaging are reported. As such, an efficient AO-driven algorithm is obtained by assigning specific Hermiticity and time...... reversal symmetry to the trial vectors used in the solution of the reduced response equations. The given implementation has a quite general structure and thereby allows the calculation of a wide range of second-order properties such as polarizabilities, magnetizabilities, as well as NMR parameters....
Geometric Models of the Relativistic Harmonic Oscillator
Cotaescu, I I
1997-01-01
A family of relativistic geometric models is defined as a generalization of the actual anti-de Sitter (1+1) model of the relativistic harmonic oscillator. It is shown that all these models lead to the usual harmonic oscillator in the non-relativistic limit, even though their relativistic behavior is quite different. Among quantum models we find a set of models with countable energy spectra, and another one having only a finite number of energy levels and in addition a continuous spectrum.
Caffarel, Michel; Giner, Emmanuel; Scemama, Anthony; Ramírez-Solís, Alejandro
2014-12-09
We present a comparative study of the spatial distribution of the spin density of the ground state of CuCl2 using Density Functional Theory (DFT), quantum Monte Carlo (QMC), and post-Hartree-Fock wave function theory (WFT). A number of studies have shown that an accurate description of the electronic structure of the lowest-lying states of this molecule is particularly challenging due to the interplay between the strong dynamical correlation effects in the 3d shell and the delocalization of the 3d hole over the chlorine atoms. More generally, this problem is representative of the difficulties encountered when studying open-shell metal-containing molecular systems. Here, it is shown that qualitatively different results for the spin density distribution are obtained from the various quantum-mechanical approaches. At the DFT level, the spin density distribution is found to be very dependent on the functional employed. At the QMC level, Fixed-Node Diffusion Monte Carlo (FN-DMC) results are strongly dependent on the nodal structure of the trial wave function. Regarding wave function methods, most approaches not including a very high amount of dynamic correlation effects lead to a much too high localization of the spin density on the copper atom, in sharp contrast with DFT. To shed some light on these conflicting results Full CI-type (FCI) calculations using the 6-31G basis set and based on a selection process of the most important determinants, the so-called CIPSI approach (Configuration Interaction with Perturbative Selection done Iteratively) are performed. Quite remarkably, it is found that for this 63-electron molecule and a full CI space including about 10(18) determinants, the FCI limit can almost be reached. Putting all results together, a natural and coherent picture for the spin distribution is proposed.
Stoitsov, M. V.; Schunck, N.; Kortelainen, M.; Michel, N.; Nam, H.; Olsen, E.; Sarich, J.; Wild, S.
2013-06-01
We describe the new version 2.00d of the code HFBTHO that solves the nuclear Skyrme-Hartree-Fock (HF) or Skyrme-Hartree-Fock-Bogoliubov (HFB) problem by using the cylindrical transformed deformed harmonic oscillator basis. In the new version, we have implemented the following features: (i) the modified Broyden method for non-linear problems, (ii) optional breaking of reflection symmetry, (iii) calculation of axial multipole moments, (iv) finite temperature formalism for the HFB method, (v) linear constraint method based on the approximation of the Random Phase Approximation (RPA) matrix for multi-constraint calculations, (vi) blocking of quasi-particles in the Equal Filling Approximation (EFA), (vii) framework for generalized energy density with arbitrary density-dependences, and (viii) shared memory parallelism via OpenMP pragmas. Program summaryProgram title: HFBTHO v2.00d Catalog identifier: ADUI_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADUI_v2_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public License version 3 No. of lines in distributed program, including test data, etc.: 167228 No. of bytes in distributed program, including test data, etc.: 2672156 Distribution format: tar.gz Programming language: FORTRAN-95. Computer: Intel Pentium-III, Intel Xeon, AMD-Athlon, AMD-Opteron, Cray XT5, Cray XE6. Operating system: UNIX, LINUX, WindowsXP. RAM: 200 Mwords Word size: 8 bits Classification: 17.22. Does the new version supercede the previous version?: Yes Catalog identifier of previous version: ADUI_v1_0 Journal reference of previous version: Comput. Phys. Comm. 167 (2005) 43 Nature of problem: The solution of self-consistent mean-field equations for weakly-bound paired nuclei requires a correct description of the asymptotic properties of nuclear quasi-particle wave functions. In the present implementation, this is achieved by using the single-particle wave functions
Knippenberg, Stefan; Gieseking, Rebecca L; Rehn, Dirk R; Mukhopadhyay, Sukrit; Dreuw, Andreas; Brédas, Jean-Luc
2016-11-08
Third-order nonlinear optical (NLO) properties of polymethine dyes have been widely studied for applications such as all-optical switching. However, the limited accuracy of the current computational methodologies has prevented a comprehensive understanding of the nature of the lowest excited states and their influence on the molecular optical and NLO properties. Here, attention is paid to the lowest excited-state energies and their energetic ratio, as these characteristics impact the figure-of-merit for all-optical switching. For a series of model polymethines, we compare several algebraic diagrammatic construction (ADC) schemes for the polarization propagator with approximate second-order coupled cluster (CC2) theory, the widely used INDO/MRDCI approach and the symmetry-adapted cluster configuration interaction (SAC-CI) algorithm incorporating singles and doubles linked excitation operators (SAC-CI SD-R). We focus in particular on the ground-to-excited state transition dipole moments and the corresponding state dipole moments, since these quantities are found to be of utmost importance for an effective description of the third-order polarizability γ and two-photon absorption spectra. A sum-overstates expression has been used, which is found to quickly converge. While ADC(3/2) has been found to be the most appropriate method to calculate these properties, CC2 performs poorly.
Relativistic Model for two-band Superconductivity
Ohsaku, Tadafumi
2003-01-01
To understand the superconductivity in MgB2, several two-band models of superconductivity were proposed. In this paper, by using the relativistic fermion model, we clearize the effect of the lower band in the superconductivity.
Relativistic Corrections to the Bohr Model of the Atom
Kraft, David W.
1974-01-01
Presents a simple means for extending the Bohr model to include relativistic corrections using a derivation similar to that for the non-relativistic case, except that the relativistic expressions for mass and kinetic energy are employed. (Author/GS)
Baryons in the large N limit of the massive NJL2 model
Boehmer, Christian; Thies, Michael
2008-01-01
Baryons in the massive Nambu-Jona-Lasinio model in 1+1 dimensions (the massive chiral Gross-Neveu model) are studied in the limit of an infinite number of flavors. The baryon mass is evaluated for a wide range of bare fermion masses and filling fractions, combining analytical asymptotic expansions with a full numerical Hartree-Fock calculation.
Chiral quark model with relativistic kinematics
Garcilazo, H
2003-01-01
The non-strange baryon spectrum is studied within a three-body model that incorporates relativistic kinematics. We found that the combined effect of relativistic kinematics together with the pion exchange between quarks is able to reverse the order of the first positive- and negative-parity nucleon excited states as observed experimentally. Including the chiral partner of the pion (the $\\sigma$ meson) leads to an overall good description of the spectrum.
Some Aspects of Nuclear Structure in Relativistic Approach
MAZhong-Yu; RONGJian; CAOLi-Gang; CHENBao-Qiu; LIULing
2004-01-01
The nucleon effective interaction in the nuclear medium is investigated in the framework of the DiracBrueckner-Hartree-Fock (DBHF) approach. A new decomposition of the Dirac structure of nucleon self-energy in the DBHF is adopted for asymmetric nuclear matter. The properties of finite nuclei are investigated with the nucleon effective interaction. The agreement with the experimental data is satisfactory. The relativistic microscopic optical potential in asymmetric nuclear matter is investigated in the DBHF approach. The proton scattering from nuclei is calculated and compared with the experimental data. A proper treatment of the resonant continuum for exotic nuclei is studied. The width effect of the resonant continuum on the pairing correlation is discussed. The quasiparticle relativistic random phase approximation based on the relativistic mean-field ground state in the response function formalism is also addressed.
Relativistic Hartree-Bogoliubov description of the halo nuclei
Meng, J.; Ring, P. [Universitaet Muenchen, Garching (Germany)
1996-12-31
Here the authors report the development of the relativistic Hartree-Bogoliubov theory in coordinate space. Pairing correlations are taken into account by both density dependent force of zero range and finite range Gogny force. As a primary application the relativistic HB theory is used to describe the chain of Lithium isotopes reaching from {sup 6}Li to {sup 11}Li. In contrast to earlier investigations within a relativistic mean field theory and a density dependent Hartree Fock theory, where the halo in {sup 11}Li could only be reproduced by an artificial shift of the 1p{sub 1/2} level close to the continuum limit, the halo is now reproduced in a self-consistent way without further modifications using the scattering of Cooper pairs to the 2s{sub 1/2} level in the continuum. Excellent agreement with recent experimental data is observed.
Electron correlation within the relativistic no-pair approximation
Almoukhalalati, Adel; Knecht, Stefan; Jensen, Hans Jørgen Aa.; Dyall, Kenneth G.; Saue, Trond
2016-08-01
This paper addresses the definition of correlation energy within 4-component relativistic atomic and molecular calculations. In the nonrelativistic domain the correlation energy is defined as the difference between the exact eigenvalue of the electronic Hamiltonian and the Hartree-Fock energy. In practice, what is reported is the basis set correlation energy, where the "exact" value is provided by a full Configuration Interaction (CI) calculation with some specified one-particle basis. The extension of this definition to the relativistic domain is not straightforward since the corresponding electronic Hamiltonian, the Dirac-Coulomb Hamiltonian, has no bound solutions. Present-day relativistic calculations are carried out within the no-pair approximation, where the Dirac-Coulomb Hamiltonian is embedded by projectors eliminating the troublesome negative-energy solutions. Hartree-Fock calculations are carried out with the implicit use of such projectors and only positive-energy orbitals are retained at the correlated level, meaning that the Hartree-Fock projectors are frozen at the correlated level. We argue that the projection operators should be optimized also at the correlated level and that this is possible by full Multiconfigurational Self-Consistent Field (MCSCF) calculations, that is, MCSCF calculations using a no-pair full CI expansion, but including orbital relaxation from the negative-energy orbitals. We show by variational perturbation theory that the MCSCF correlation energy is a pure MP2-like correlation expression, whereas the corresponding CI correlation energy contains an additional relaxation term. We explore numerically our theoretical analysis by carrying out variational and perturbative calculations on the two-electron rare gas atoms with specially tailored basis sets. In particular, we show that the correlation energy obtained by the suggested MCSCF procedure is smaller than the no-pair full CI correlation energy, in accordance with the underlying
Exact quantisation of the relativistic Hopfield model
Belgiorno, F., E-mail: francesco.belgiorno@polimi.it [Dipartimento di Matematica, Politecnico di Milano, Piazza Leonardo 32, IT-20133 Milano (Italy); INdAM-GNFM (Italy); Cacciatori, S.L., E-mail: sergio.cacciatori@uninsubria.it [Department of Science and High Technology, Università dell’Insubria, Via Valleggio 11, IT-22100 Como (Italy); INFN sezione di Milano, via Celoria 16, IT-20133 Milano (Italy); Dalla Piazza, F., E-mail: f.dallapiazza@gmail.com [Università “La Sapienza”, Dipartimento di Matematica, Piazzale A. Moro 2, I-00185, Roma (Italy); Doronzo, M., E-mail: m.doronzo@uninsubria.it [Department of Science and High Technology, Università dell’Insubria, Via Valleggio 11, IT-22100 Como (Italy)
2016-11-15
We investigate the quantisation in the Heisenberg representation of a relativistically covariant version of the Hopfield model for dielectric media, which entails the interaction of the quantum electromagnetic field with the matter dipole fields, represented by a mesoscopic polarisation field. A full quantisation of the model is provided in a covariant gauge, with the aim of maintaining explicit relativistic covariance. Breaking of the Lorentz invariance due to the intrinsic presence in the model of a preferred reference frame is also taken into account. Relativistic covariance forces us to deal with the unphysical (scalar and longitudinal) components of the fields, furthermore it introduces, in a more tricky form, the well-known dipole ghost of standard QED in a covariant gauge. In order to correctly dispose of this contribution, we implement a generalised Lautrup trick. Furthermore, causality and the relation of the model with the Wightman axioms are also discussed.
Exact quantisation of the relativistic Hopfield model
Belgiorno, F; Piazza, F Dalla; Doronzo, M
2016-01-01
We investigate the quantisation in the Heisenberg representation of a relativistically covariant version of the Hopfield model for dielectric media, which entails the interaction of the quantum electromagnetic field with the matter dipole fields. The matter fields are represented by a mesoscopic polarization field. A full quantisation of the model is provided in a covariant gauge, with the aim of maintaining explicit relativistic covariance. Breaking of the Lorentz invariance due to the intrinsic presence in the model of a preferred reference frame is also taken into account. Relativistic covariance forces us to deal with the unphysical (scalar and longitudinal) components of the fields, furthermore it introduces, in a more tricky form, the well-known dipole ghost of standard QED in a covariant gauge. In order to correctly dispose of this contribution, we implement a generalized Lautrup trick. Furthermore, causality and the relation of the model with the Wightman axioms are also discussed.
Shell Effect of Superheavy Nuclei in Self-consistent Mean-Field Models
RENZhong-Zhou; TAIFei; XUChang; CHENDing-Han; ZHANGHu-Yong; CAIXiang-Zhou; SHENWen-Qing
2004-01-01
We analyze in detail the numerical results of superheavy nuclei in deformed relativistic mean-field model and deformed Skyrme-Hartree-Fock model. The common points and differences of both models are systematically compared and discussed. Their consequences on the stability of superheavy nuclei are explored and explained. The theoreticalresults are compared with new data of superheavy nuclei from GSI and from Dubna and reasonable agreement is reached.Nuclear shell effect in superheavy region is analyzed and discussed. The spherical shell effect disappears in some cases due to the appearance of deformation or superdeformation in the ground states of nuclei, where valence nucleons occupysignificantly the intruder levels of nuclei. It is shown for the first time that the significant occupation of vaJence nucleons on the intruder states plays an important role for the ground state properties of superheavy nuclei. Nuclei are stable in the deformed or superdeformed configurations. We further point out that one cannot obtain the octupole deformation of even-even nuclei in the present relativistic mean-field model with the σ，ω and ρ mesons because there is no parityviolating interaction and the conservation of parity of even-even nuclei is a basic assumption of the present relativistic mean-field model.
Iliaš, M.; Jensen, Hans Jørgen Aagaard; Bast, R.;
2013-01-01
better convergence of magnetisabilities with respect to the basis set size is observed compared to calculations employing a common gauge origin. In fact, it is mandatory to use London atomic orbitals unless you want to use ridiculously large basis sets. Relativistic effects on magnetisabilities are found......The use of magnetic-field dependent London atomic orbitals, also called gauge including atomic orbitals, is known to be an efficient choice for accurate non-relativistic calculations of magnetisabilities. In this work, the appropriate formulas were extended and implemented in the framework...... of the four-component relativistic linear response method at the self-consistent field single reference level. Benefits of employing the London atomic orbitals in relativistic calculations are illustrated with Hartree-Fock wave functions on the XF3 (X = N, P, As, Sb, Bi) series of molecules. Significantly...
Electron correlation within the relativistic no-pair approximation
Almoukhalalati, Adel; Knecht, Stefan; Jensen, Hans Jørgen Aa
2016-01-01
This paper addresses the definition of correlation energy within 4-component relativistic atomic and molecular calculations. In the nonrelativistic domain the correlation energy is defined as the difference between the exact eigenvalue of the electronic Hamiltonian and the Hartree-Fock energy....... In practice, what is reported is the basis set correlation energy, where the "exact" value is provided by a full Configuration Interaction (CI) calculation with some specified one-particle basis. The extension of this definition to the relativistic domain is not straightforward since the corresponding......-like correlation expression, whereas the corresponding CI correlation energy contains an additional relaxation term. We explore numerically our theoretical analysis by carrying out variational and perturbative calculations on the two-electron rare gas atoms with specially tailored basis sets...
Relativistic hadronic models in LDA
Silva, J.B.; Delfino, A.; Malheiro, M. [Universidade Federal Fluminense, Niteroi, RJ (Brazil). Inst. de Fisica
2001-07-01
In the framework of the Walecka model we perform a model approximation ({rho}{sub s} = {rho}), in which some nuclear matter observable are calculated analytically. The results are very close to those obtained by the original Walecka model. (author)
Hanni, Matti; Lantto, Perttu; Ilias, Miroslav
2007-01-01
Relativistic effects on the 129Xe nuclear magnetic resonance shielding and 131Xe nuclear quadrupole coupling (NQC) tensors are examined in the weakly bound Xe2 system at different levels of theory including the relativistic four-component Dirac-Hartree-Fock (DHF) method. The intermolecular...... interaction-induced binary chemical shift d, the anisotropy of the shielding tensor ?s, and the NQC constant along the internuclear axis ?ll are calculated as a function of the internuclear distance. DHF shielding calculations are carried out using gauge-including atomic orbitals. For comparison, the full...... leading-order one-electron Breit-Pauli perturbation theory (BPPT) is applied using a common gauge origin. Electron correlation effects are studied at the nonrelativistic (NR) coupled-cluster singles and doubles with perturbational triples [CCSD(T)] level of theory. The fully relativistic second...
Relativistic Landau Models and Generation of Fuzzy Spheres
Hasebe, Kazuki
2015-01-01
Non-commutative geometry naturally emerges in low energy physics of Landau models as a consequence of level projection. In this work, we proactively utilize the level projection as an effective tool to generate fuzzy geometry. The level projection is specifically applied to the relativistic Landau models. In one-half of the paper, a detail analysis of the relativistic Landau problems on a sphere is presented, where a concise expression of the Dirac-Landau operator eigenstates is obtained based on algebraic methods. We establish $SU(2)$ "gauge" transformation between the relativistic Landau model and the Pauli-Schr\\"odinger non-relativistic quantum mechanics. In the other half, the fuzzy geometries generated from the relativistic Landau levels are elucidated, where unique properties of the relativistic fuzzy geometries are clarified. We consider mass deformation of the relativistic Landau models and demonstrate its geometrical effects to fuzzy geometry. Super fuzzy geometry is also constructed from a supersymm...
Proton relativistic model; Modelo relativistico do proton
Araujo, Wilson Roberto Barbosa de
1995-12-31
In this dissertation, we present a model for the nucleon, which is composed by three relativistic quarks interacting through a contract force. The nucleon wave-function was obtained from the Faddeev equation in the null-plane. The covariance of the model under kinematical null-plane boots is discussed. The electric proton form-factor, calculated from the Faddeev wave-function, was in agreement with the data for low-momentum transfers and described qualitatively the asymptotic region for momentum transfers around 2 GeV. (author) 42 refs., 22 figs., 1 tab.
Magnetic monopoles and relativistic cosmological models
Stein-Schabes, J.A.
1984-01-01
A dissertation is presented on magnetic monopoles and relativistic cosmological models. The maximum number density of monopoles in various astrophysical scenarios was investigated along with: the monopole flux in the galaxy, the allowed monopole abundance, and the formation of stable monopole orbits. Limits on the mass and lifetime of monopolonium were calculated. Boltzmann's equation was used to calculate the monopole abundance in a magnetic axisymmetric Bianchi I cosmological model, and a solution was found describing an axisymmetric Bianchi I magnetic cosmology with monopoles. New inhomogeneous solutions to Einstein's equations were found. Finally, stability and inflation in Kaluza-Klein cosmologies in d + D + 1 dimensions was studied.
Baryons and baryonic matter in four-fermion interaction models
Urlichs, K.
2007-02-23
In this work we discuss baryons and baryonic matter in simple four-fermion interaction theories, the Gross-Neveu model and the Nambu-Jona-Lasinio model in 1+1 and 2+1 space-time dimensions. These models are designed as toy models for dynamical symmetry breaking in strong interaction physics. Pointlike interactions (''four-fermion'' interactions) between quarks replace the full gluon mediated interaction of quantum chromodynamics. We consider the limit of a large number of fermion flavors, where a mean field approach becomes exact. This method is formulated in the language of relativistic many particle theory and is equivalent to the Hartree-Fock approximation. In 1+1 dimensions, we generalize known results on the ground state to the case where chiral symmetry is broken explicitly by a bare mass term. For the Gross-Neveu model, we derive an exact self-consistent solution for the finite density ground state, consisting of a one-dimensional array of equally spaced potential wells, a baryon crystal. For the Nambu- Jona-Lasinio model we apply the derivative expansion technique to calculate the total energy in powers of derivatives of the mean field. In a picture akin to the Skyrme model of nuclear physics, the baryon emerges as a topological soliton. The solution for both the single baryon and dense baryonic matter is given in a systematic expansion in powers of the pion mass. The solution of the Hartree-Fock problem is more complicated in 2+1 dimensions. In the massless Gross-Neveu model we derive an exact self-consistent solution by extending the baryon crystal of the 1+1 dimensional model, maintaining translational invariance in one spatial direction. This one-dimensional configuration is energetically degenerate to the translationally invariant solution, a hint in favor of a possible translational symmetry breakdown by more general geometrical structures. In the Nambu-Jona-Lasinio model, topological soliton configurations induce a finite baryon
Relativistic Consistent Angular-Momentum Projected Shell-Model:Relativistic Mean Field
LI Yan-Song; LONG Gui-Lu
2004-01-01
We develop a relativistic nuclear structure model, relativistic consistent angular-momentum projected shellmodel (RECAPS), which combines the relativistic mean-field theory with the angular-momentum projection method.In this new model, nuclear ground-state properties are first calculated consistently using relativistic mean-field (RMF)theory. Then angular momentum projection method is used to project out states with good angular momentum from a few important configurations. By diagonalizing the hamiltonian, the energy levels and wave functions are obtained.This model is a new attempt for the understanding of nuclear structure of normal nuclei and for the prediction of nuclear properties of nuclei far from stability. In this paper, we will describe the treatment of the relativistic mean field. A computer code, RECAPS-RMF, is developed. It solves the relativistic mean field with axial-symmetric deformation in the spherical harmonic oscillator basis. Comparisons between our calculations and existing relativistic mean-field calculations are made to test the model. These include the ground-state properties of spherical nuclei 16O and 208Pb,the deformed nucleus 20Ne. Good agreement is obtained.
Photonic realization of the relativistic Kronig-Penney model and relativistic Tamm surface states
Longhi, Stefano
2011-01-01
Photonic analogues of the relativistic Kronig-Penney model and of relativistic surface Tamm states are proposed for light propagation in fibre Bragg gratings (FBGs) with phase defects. A periodic sequence of phase slips in the FBG realizes the relativistic Kronig-Penney model, the band structure of which being mapped into the spectral response of the FBG. For the semi-infinite FBG Tamm surface states can appear and can be visualized as narrow resonance peaks in the transmission spectrum of the grating.
Mean-field models for disordered crystals
Cancès, Eric; Lewin, Mathieu
2012-01-01
In this article, we set up a functional setting for mean-field electronic structure models of Hartree-Fock or Kohn-Sham types for disordered crystals. The electrons are quantum particles and the nuclei are classical point-like articles whose positions and charges are random. We prove the existence of a minimizer of the energy per unit volume and the uniqueness of the ground state density of such disordered crystals, for the reduced Hartree-Fock model (rHF). We consider both (short-range) Yukawa and (long-range) Coulomb interactions. In the former case, we prove in addition that the rHF ground state density matrix satisfies a self-consistent equation, and that our model for disordered crystals is the thermodynamic limit of the supercell model.
Nuclear Transparency in a Relativistic Quark Model
Iwama, T; Yazaki, K; Iwama, Tetsu; Kohama, Akihisa; Yazaki, Koichi
1998-01-01
We examine the nuclear transparency for the quasi-elastic ($e, e'p$) process at large momentum transfers in a relativistic quantum-mechanical model for the internal structure of the proton, using a relativistic harmonic oscillator model. A proton in a nuclear target is struck by the incident electron and then propagates through the residual nucleus suffering from soft interactions with other nucleons. We call the proton "dynamical" when we take into account of internal excitations, and "inert" when we freeze it to the ground state. When the dynamical proton is struck with a hard (large-momentum transfer) interaction, it shrinks, i.e., small-sized configuration dominates the process. It then travels through nuclear medium as a time-dependent mixture of intrinsic excited states and thus changing its size. Its absorption due to the soft interactions with nuclear medium depends on its transverse-size. Since the nuclear transparency is a measure of the absorption strength, we calculate it in our model for the dyna...
Huynh, Tri H V; Shim, Irene; Bohr, Henrik; Abrahamsen, Bjarke; Nielsen, Birgitte; Jensen, Anders A; Bunch, Lennart
2012-06-14
The excitatory amino acid transporters (EAATs) play essential roles in regulating the synaptic concentration of the neurotransmitter glutamate in the mammalian central nervous system. To date, five subtypes have been identified, named EAAT1-5 in humans, and GLAST, GLT-1, EAAC1, EAAT4, and EAAT5 in rodents, respectively. In this paper, we present the design, synthesis, and pharmacological evaluation of seven 7-N-substituted analogues of UCPH-101/102. Analogue 9 inhibited EAAT1 in the micromolar range (IC(50) value 20 μM), whereas analogues 8 and 10 were inactive (IC(50) values >100 μM). The diastereomeric pairs 11a/11b and 12a/12b were separated by HPLC and the absolute configuration assigned by VCD technique in combination with ab initio Hartree-Fock calculations. Analogues 11a (RS-isomer) and 12b (RR-isomer) inhibited EAAT1 (IC(50) values 5.5 and 3.8 μM, respectively), whereas analogues 11b (SS-isomer) and 12a (SR-isomer) failed to inhibit EAAT1 uptake (IC(50) values >300 μM).
Lattice Boltzmann model for resistive relativistic magnetohydrodynamics
Mohseni, F; Succi, S; Herrmann, H J
2015-01-01
In this paper, we develop a lattice Boltzmann model for relativistic magnetohydrodynamics (MHD). Even though the model is derived for resistive MHD, it is shown that it is numerically robust even in the high conductivity (ideal MHD) limit. In order to validate the numerical method, test simulations are carried out for both ideal and resistive limits, namely the propagation of Alfv\\'en waves in the ideal MHD and the evolution of current sheets in the resistive regime, where very good agreement is observed comparing to the analytical results. Additionally, two-dimensional magnetic reconnection driven by Kelvin-Helmholtz instability is studied and the effects of different parameters on the reconnection rate are investigated. It is shown that the density ratio has negligible effect on the magnetic reconnection rate, while an increase in shear velocity decreases the reconnection rate. Additionally, it is found that the reconnection rate is proportional to $\\sigma^{-\\frac{1}{2}}$, $\\sigma$ being the conductivity, w...
On relativistic models of strange stars
Ramesh Tikekar; Kanti Jotania
2007-03-01
The superdense stars with mass-to-size ratio exceeding 0.3 are expected to be made of strange matter. Assuming that the 3-space of the interior space-time of a strange star is that of a three-paraboloid immersed in a four-dimensional Euclidean space, we obtain a two-parameter family of their physically viable relativistic models. This ansatz determines density distribution of the interior self-gravitating matter up to one unknown parameter. The Einstein's field equations determine the fluid pressure and the remaining geometrical variables. The information about mass-to-size ratio together with the conventional boundary conditions lead to the determination of total mass, radius and other parameters of the stellar configuration.
Atomic Data and Spectral Models for FeII
Bautista, Manuel A; Ballance, Connor; Quinet, Pascal; Ferland, Gary; Mendoza, Claudio; Kallman, Timothy R
2015-01-01
We present extensive calculations of radiative transition rates and electron impact collision strengths for Fe II. The data sets involve 52 levels from the $3d\\,^7$, $3d\\,^64s$, and $3d\\,^54s^2$ configurations. Computations of $A$-values are carried out with a combination of state-of-the-art multiconfiguration approaches, namely the relativistic Hartree--Fock, Thomas--Fermi--Dirac potential, and Dirac--Fock methods; while the $R$-matrix plus intermediate coupling frame transformation, Breit--Pauli $R$-matrix and Dirac $R$-matrix packages are used to obtain collision strengths. We examine the advantages and shortcomings of each of these methods, and estimate rate uncertainties from the resulting data dispersion. We proceed to construct excitation balance spectral models, and compare the predictions from each data set with observed spectra from various astronomical objects. We are thus able to establish benchmarks in the spectral modeling of [Fe II] emission in the IR and optical regions as well as in the UV Fe...
Finite Nuclei in the Quark-Meson Coupling (QMC) Model
Stone, J R; Reinhard, P G; Thomas, A W
2016-01-01
We report the first use of the effective QMC energy density functional (EDF), derived from a quark model of hadron structure, to study a broad range of ground state properties of even-even nuclei across the periodic table in the non-relativistic Hartree-Fock+BCS framework. The novelty of the QMC model is that the nuclear medium effects are treated through modification of the internal structure of the nucleon. The density dependence is microscopically derived and the spin-orbit term arises naturally. The QMC EDF depends on a single set of four adjustable parameters having clear physical basis. When applied to diverse ground state data the QMC EDF already produces, in its present simple form, overall agreement with experiment of a quality comparable to a representative Skyrme EDF. There exist however multiple Skyrme paramater sets, frequently tailored to describe selected nuclear phenomena. The QMC EDF parameter set is not open to such variation, chosen set being applied, without adjustment, to both the propert...
A Bilocal Model for the Relativistic Spinning Particle
Rempel, Trevor
2016-01-01
In this work we show that a relativistic spinning particle can be described at the classical and the quantum level as being composed of two physical constituents which are entangled and separated by a fixed distance. This bilocal model for spinning particles allows for a natural description of particle interactions as a local interaction at each of the constituents. This form of the interaction vertex provides a resolution to a long standing issue on the nature of relativistic interactions for spinning objects in the context of the worldline formalism. It also potentially brings a dynamical explanation for why massive fundamental objects are naturally of lowest spin. We analyze first a non-relativistic system where spin is modeled as an entangled state of two particles with the entanglement encoded into a set of constraints. It is shown that these constraints can be made relativistic and that the resulting description is isomorphic to the usual description of the phase space of massive relativistic particles ...
Lattice Boltzmann model for resistive relativistic magnetohydrodynamics.
Mohseni, F; Mendoza, M; Succi, S; Herrmann, H J
2015-08-01
In this paper, we develop a lattice Boltzmann model for relativistic magnetohydrodynamics (MHD). Even though the model is derived for resistive MHD, it is shown that it is numerically robust even in the high conductivity (ideal MHD) limit. In order to validate the numerical method, test simulations are carried out for both ideal and resistive limits, namely the propagation of Alfvén waves in the ideal MHD and the evolution of current sheets in the resistive regime, where very good agreement is observed comparing to the analytical results. Additionally, two-dimensional magnetic reconnection driven by Kelvin-Helmholtz instability is studied and the effects of different parameters on the reconnection rate are investigated. It is shown that the density ratio has a negligible effect on the magnetic reconnection rate, while an increase in shear velocity decreases the reconnection rate. Additionally, it is found that the reconnection rate is proportional to σ-1/2, σ being the conductivity, which is in agreement with the scaling law of the Sweet-Parker model. Finally, the numerical model is used to study the magnetic reconnection in a stellar flare. Three-dimensional simulation suggests that the reconnection between the background and flux rope magnetic lines in a stellar flare can take place as a result of a shear velocity in the photosphere.
A systematic sequence of relativistic approximations.
Dyall, Kenneth G
2002-06-01
An approach to the development of a systematic sequence of relativistic approximations is reviewed. The approach depends on the atomically localized nature of relativistic effects, and is based on the normalized elimination of the small component in the matrix modified Dirac equation. Errors in the approximations are assessed relative to four-component Dirac-Hartree-Fock calculations or other reference points. Projection onto the positive energy states of the isolated atoms provides an approximation in which the energy-dependent parts of the matrices can be evaluated in separate atomic calculations and implemented in terms of two sets of contraction coefficients. The errors in this approximation are extremely small, of the order of 0.001 pm in bond lengths and tens of microhartrees in absolute energies. From this approximation it is possible to partition the atoms into relativistic and nonrelativistic groups and to treat the latter with the standard operators of nonrelativistic quantum mechanics. This partitioning is shared with the relativistic effective core potential approximation. For atoms in the second period, errors in the approximation are of the order of a few hundredths of a picometer in bond lengths and less than 1 kJ mol(-1) in dissociation energies; for atoms in the third period, errors are a few tenths of a picometer and a few kilojoule/mole, respectively. A third approximation for scalar relativistic effects replaces the relativistic two-electron integrals with the nonrelativistic integrals evaluated with the atomic Foldy-Wouthuysen coefficients as contraction coefficients. It is similar to the Douglas-Kroll-Hess approximation, and is accurate to about 0.1 pm and a few tenths of a kilojoule/mole. The integrals in all the approximations are no more complicated than the integrals in the full relativistic methods, and their derivatives are correspondingly easy to formulate and evaluate.
Relativistic mean-field mass models
Peña-Arteaga, D.; Goriely, S.; Chamel, N.
2016-10-01
We present a new effort to develop viable mass models within the relativistic mean-field approach with density-dependent meson couplings, separable pairing and microscopic estimations for the translational and rotational correction energies. Two interactions, DD-MEB1 and DD-MEB2, are fitted to essentially all experimental masses, and also to charge radii and infinite nuclear matter properties as determined by microscopic models using realistic interactions. While DD-MEB1 includes the σ, ω and ρ meson fields, DD-MEB2 also considers the δ meson. Both mass models describe the 2353 experimental masses with a root mean square deviation of about 1.1 MeV and the 882 measured charge radii with a root mean square deviation of 0.029 fm. In addition, we show that the Pb isotopic shifts and moments of inertia are rather well reproduced, and the equation of state in pure neutron matter as well as symmetric nuclear matter are in relatively good agreement with existing realistic calculations. Both models predict a maximum neutron-star mass of more than 2.6 solar masses, and thus are able to accommodate the heaviest neutron stars observed so far. However, the new Lagrangians, like all previously determined RMF models, present the drawback of being characterized by a low effective mass, which leads to strong shell effects due to the strong coupling between the spin-orbit splitting and the effective mass. Complete mass tables have been generated and a comparison with other mass models is presented.
Relativistic mean-field mass models
Pena-Arteaga, D.; Goriely, S.; Chamel, N. [Universite Libre de Bruxelles, Institut d' Astronomie et d' Astrophysique, CP-226, Brussels (Belgium)
2016-10-15
We present a new effort to develop viable mass models within the relativistic mean-field approach with density-dependent meson couplings, separable pairing and microscopic estimations for the translational and rotational correction energies. Two interactions, DD-MEB1 and DD-MEB2, are fitted to essentially all experimental masses, and also to charge radii and infinite nuclear matter properties as determined by microscopic models using realistic interactions. While DD-MEB1 includes the σ, ω and ρ meson fields, DD-MEB2 also considers the δ meson. Both mass models describe the 2353 experimental masses with a root mean square deviation of about 1.1 MeV and the 882 measured charge radii with a root mean square deviation of 0.029 fm. In addition, we show that the Pb isotopic shifts and moments of inertia are rather well reproduced, and the equation of state in pure neutron matter as well as symmetric nuclear matter are in relatively good agreement with existing realistic calculations. Both models predict a maximum neutron-star mass of more than 2.6 solar masses, and thus are able to accommodate the heaviest neutron stars observed so far. However, the new Lagrangians, like all previously determined RMF models, present the drawback of being characterized by a low effective mass, which leads to strong shell effects due to the strong coupling between the spin-orbit splitting and the effective mass. Complete mass tables have been generated and a comparison with other mass models is presented. (orig.)
Nascimento, Daniel R.; DePrince, A. Eugene, E-mail: deprince@chem.fsu.edu [Department of Chemistry and Biochemistry, Florida State University, Tallahassee, Florida 32306-4390 (United States)
2015-12-07
We present a combined cavity quantum electrodynamics/ab initio electronic structure approach for simulating plasmon-molecule interactions in the time domain. The simple Jaynes-Cummings-type model Hamiltonian typically utilized in such simulations is replaced with one in which the molecular component of the coupled system is treated in a fully ab initio way, resulting in a computationally efficient description of general plasmon-molecule interactions. Mutual polarization effects are easily incorporated within a standard ground-state Hartree-Fock computation, and time-dependent simulations carry the same formal computational scaling as real-time time-dependent Hartree-Fock theory. As a proof of principle, we apply this generalized method to the emergence of a Fano-like resonance in coupled molecule-plasmon systems; this feature is quite sensitive to the nanoparticle-molecule separation and the orientation of the molecule relative to the polarization of the external electric field.
Ferrighi, Lara; Frediani, Luca; Fossgaard, Eirik; Ruud, Kenneth
2006-10-01
We present a parallel implementation of the integral equation formalism of the polarizable continuum model for Hartree-Fock and density functional theory calculations of energies and linear, quadratic, and cubic response functions. The contributions to the free energy of the solute due to the polarizable continuum have been implemented using a master-slave approach with load balancing to ensure good scalability also on parallel machines with a slow interconnect. We demonstrate the good scaling behavior of the code through calculations of Hartree-Fock energies and linear, quadratic, and cubic response function for a modest-sized sample molecule. We also explore the behavior of the parallelization of the integral equation formulation of the polarizable continuum model code when used in conjunction with a recent scheme for the storage of two-electron integrals in the memory of the different slaves in order to achieve superlinear scaling in the parallel calculations.
Nucleon Spin Content in a Relativistic Quark Potential Model Approach
DONG YuBing; FENG QingGuo
2002-01-01
Based on a relativistic quark model approach with an effective potential U(r) = (ac/2)(1 + γ0)r2, the spin content of the nucleon is investigated. Pseudo-scalar interaction between quarks and Goldstone bosons is employed to calculate the couplings between the Goldstone bosons and the nucleon. Different approaches to deal with the center of mass correction in the relativistic quark potential model approach are discussed.
Relativistic Landau models and generation of fuzzy spheres
Hasebe, Kazuki
2016-07-01
Noncommutative geometry naturally emerges in low energy physics of Landau models as a consequence of level projection. In this work, we proactively utilize the level projection as an effective tool to generate fuzzy geometry. The level projection is specifically applied to the relativistic Landau models. In the first half of the paper, a detail analysis of the relativistic Landau problems on a sphere is presented, where a concise expression of the Dirac-Landau operator eigenstates is obtained based on algebraic methods. We establish SU(2) “gauge” transformation between the relativistic Landau model and the Pauli-Schrödinger nonrelativistic quantum mechanics. After the SU(2) transformation, the Dirac operator and the angular momentum operators are found to satisfy the SO(3, 1) algebra. In the second half, the fuzzy geometries generated from the relativistic Landau levels are elucidated, where unique properties of the relativistic fuzzy geometries are clarified. We consider mass deformation of the relativistic Landau models and demonstrate its geometrical effects to fuzzy geometry. Super fuzzy geometry is also constructed from a supersymmetric quantum mechanics as the square of the Dirac-Landau operator. Finally, we apply the level projection method to real graphene system to generate valley fuzzy spheres.
Radiative transitions in mesons in a non relativistic quark model
Bonnaz, R.; Silvestre-Brac, B.; Gignoux, C.
2001-01-01
In the framework of the non relativistic quark model, an exhaustive study of radiative transitions in mesons is performed. The emphasis is put on several points. Some traditional approximations (long wave length limit, non relativistic phase space, dipole approximation for E1 transitions, gaussian wave functions) are analyzed in detail and their effects commented. A complete treatment using three different types of realistic quark-antiquark potential is made. The overall agreement with experi...
Radiative transitions in mesons in a non relativistic quark model
Bonnaz, R; Gignoux, C
2002-01-01
In the framework of the non relativistic quark model, an exhaustive study of radiative transitions in mesons is performed. The emphasis is put on several points. Some traditional approximations (long wave length limit, non relativistic phase space, dipole approximation for E1 transitions, gaussian wave functions) are analyzed in detail and their effects commented. A complete treatment using three different types of realistic quark-antiquark potential is made. The overall agreement with experimental data is quite good, but some improvements are suggested.
Glueball Masses in Relativistic Potential Model
Shpenik, A; Kis, J; Fekete, Yu
2000-01-01
The problem of glueball mass spectra using the relativistic Dirac equation is studied. Also the Breit-Fermi approach used to obtaining hyperfine splitting in glueballs. Our approach is based on the assumption, that the nature and the forces between two gluons are the short-range. We were to calculate the glueball masses with used screened potential.
Collapse of the random phase approximation: examples and counter-examples from the shell model
Johnson, Calvin W
2009-01-01
The Hartree-Fock approximation to the many-fermion problem can break exact symmetries, and in some cases by changing a parameter in the interaction one can drive the Hartree-Fock minimum from a symmetry-breaking state to a symmetry-conserving state (also referred to as a ``phase transition'' in the literature). The order of the transition is important when one applies the random phase approximation (RPA) to the of the Hartree-Fock wavefunction: if first order, RPA is stable through the transition, but if second-order, then the RPA amplitudes become large and lead to unphysical results. The latter is known as ``collapse'' of the RPA. While the difference between first- and second-order transitions in the RPA was first pointed out by Thouless, we present for the first time non-trivial examples of both first- and second-order transitions in a uniform model, the interacting shell-model, where we can compare to exact numerical results.
Geometric Models of the Quantum Relativistic Rotating Oscillator
Cotaescu, I I
1997-01-01
A family of geometric models of quantum relativistic rotating oscillator is defined by using a set of one-parameter deformations of the static (3+1) de Sitter or anti-de Sitter metrics. It is shown that all these models lead to the usual isotropic harmonic oscillator in the non-relativistic limit, even though their relativistic behavior is different. As in the case of the (1+1) models, these will have even countable energy spectra or mixed ones, with a finite discrete sequence and a continuous part. In addition, all these spectra, except that of the pure anti-de Sitter model, will have a fine-structure, given by a rotator-like term.
Relativistic models for quasielastic electron and neutrino-nucleus scattering
Meucci Andrea
2012-12-01
Full Text Available Relativistic models developed within the framework of the impulse approximation for quasielastic (QE electron scattering and successfully tested in comparison with electron-scattering data have been extended to neutrino-nucleus scattering. Different descriptions of final-state interactions (FSI in the inclusive scattering are compared. In the relativistic Green’s function (RGF model FSI are described consistently with the exclusive scattering using a complex optical potential. In the relativistic mean field (RMF model FSI are described by the same RMF potential which gives the bound states. The results of the models are compared for electron and neutrino scattering and, for neutrino scattering, with the recently measured charged-current QE (CCQE MiniBooNE cross sections.
Approaching the Hartree-Fock limit for organotransition metal complexes
Schaefer, III, Henry F. [Univ. of Texas, Austin, TX (United States). Dept. of Chemistry. Inst. for Theoretical Chemistry; Univ. of California, Berkeley, CA (United States). Dept. of Chemistry. Lawrence Berkeley Lab.
1981-04-01
In theoretical studies of the electronic structure of organometallic complexes, the choice of basis set is critical, much more so than for analogous studies of molecules containing only H, C, N, and O. In this paper, this problem is discussed in the light of structural predictions for the transition metal hydrides MH, MH_{2}, and MH_{4}, for the fluorides MF_{2} and MF_{3}, and for Ni(CO)_{4}, Ni(C_{2}H_{4})_{3}, (CO)_{3}NiCH_{2}, and Ni(C_{4}H_{4})_{2}.
Geometric models of (d+1)-dimensional relativistic rotating oscillators
Cotaescu, I I
2000-01-01
Geometric models of quantum relativistic rotating oscillators in arbitrary dimensions are defined on backgrounds with deformed anti-de Sitter metrics. It is shown that these models are analytically solvable, deriving the formulas of the energy levels and corresponding normalized energy eigenfunctions. An important property is that all these models have the same nonrelativistic limit, namely the usual harmonic oscillator.
Reactions of Proton Halo Nuclei in a Relativistic Optical Potential
Rashdan, M
2003-01-01
The reaction cross section, sigma sub R; of the proton halo nuclei sup 1 sup 7 Ne and sup 1 sup 2 N on Si is calculated using an optical potential derived from the solution of the Dirac-Brueckner-Bethe-Goldstone equation, starting from the one-boson-exchange potential of Bonn. The nuclear densities are generated from self-consistent Hartree-Fock calculations using the recent Skyrme interaction SKRA. It is found that the enhancement in the reaction cross section found experimentally for the sup 1 sup 7 Ne + Si system in comparison to sup 1 sup 5 O + Si, where sup 1 sup 5 O has been considered as a core of sup 1 sup 7 Ne, is mainly due to the proton halo structure of sup 1 sup 7 Ne which increases the interaction, in the surface and tail regions. Glauber model calculations did not produce this enhancement in sigma sub R for proton halo nuclei
Strange baryon spectroscopy in the relativistic quark model
Faustov, R N
2015-01-01
Mass spectra of strange baryons are calculated in the framework of the relativistic quark model based on the quasipotential approach. Baryons are treated as the relativistic quark-diquark bound systems. It is assumed that two quarks with equal constituent masses form a diquark. The diquark excitations and its internal structure are consistently taken into account. Calculations are performed up to rather high orbital and radial excitations of strange baryons. On this basis the Regge trajectories are constructed. The obtained results are compared with available experimental data and previous predictions. It is found that all masses of the 4- and 3-star, as well as most of the 2- and 1-star states of strange baryons with established quantum numbers are well reproduced. The developed relativistic quark-diquark model predicts less excited states than three-quark models of strange baryons.
Strange baryon spectroscopy in the relativistic quark model
Faustov, R. N.; Galkin, V. O.
2015-09-01
Mass spectra of strange baryons are calculated in the framework of the relativistic quark model based on the quasipotential approach. Baryons are treated as relativistic quark-diquark bound systems. It is assumed that two quarks with equal constituent masses form a diquark. The diquark excitations and its internal structure are consistently taken into account. Calculations are performed up to rather high orbital and radial excitations of strange baryons. On this basis the Regge trajectories are constructed. The obtained results are compared with available experimental data and previous predictions. It is found that all masses of the 4- and 3-star states of strange baryons with established quantum numbers, as well as most of the 2- and 1-star states, are well reproduced. The developed relativistic quark-diquark model predicts less excited states than three-quark models of strange baryons.
Surface modelling on heavy atom crystalline compounds: HfO{sub 2} and UO{sub 2} fluorite structures
Evarestov, Robert [Department of Quantum Chemistry, St. Petersburg State University, 26 Universitetsky Prospect, Peterhof, St. Petersburg 198504 (Russian Federation)], E-mail: re1973@re1973.spb.edu; Bandura, Andrei; Blokhin, Eugeny [Department of Quantum Chemistry, St. Petersburg State University, 26 Universitetsky Prospect, Peterhof, St. Petersburg 198504 (Russian Federation)
2009-01-15
The study of the bulk and surface properties of cubic (fluorite structure) HfO{sub 2} and UO{sub 2} was performed using the hybrid Hartree-Fock density functional theory linear combination of atomic orbitals simulations via the CRYSTAL06 computer code. The Stuttgart small-core pseudopotentials and corresponding basis sets were used for the core-valence interactions. The influence of relativistic effects on the structure and properties of the systems was studied. It was found that surface properties of Mott-Hubbard dielectric UO{sub 2} differ from those found for other metal oxides with the closed-shell configuration of d-electrons.
Relativistic quark model and pentaquark spectroscopy
Gerasyuta, S M
2002-01-01
The relativistic five-quark equations are found in the framework of the dispersion relation technique. The solutions of these equations using the method based on the extraction of leading singularities of the amplitudes are obtained. The five-quark amplitudes for the low-lying pentaquarks are calculated under the condition that flavor SU(3) symmetry holds. The poles of five-quark amplitudes determine the masses of the lowest pentaquarks. The mass spectra of pentaquarks which contain only light quarks are calculated. The calculation of pentaquark amplitudes estimates the contributions of three subamplitudes. The main contributions to the pentaquark amplitude are determined by the subamplitudes, which include the meson states.
Spurious Shell Closures in the Relativistic Mean Field Model
Geng, L S; Toki, H; Long, W H; Shen, G
2006-01-01
Following a systematic theoretical study of the ground-state properties of over 7000 nuclei from the proton drip line to the neutron drip line in the relativistic mean field model [Prog. Theor. Phys. 113 (2005) 785], which is in fair agreement with existing experimental data, we observe a few spurious shell closures, i.e. proton shell closures at Z=58 and Z=92. These spurious shell closures are found to persist in all the effective forces of the relativistic mean field model, e.g. TMA, NL3, PKDD and DD-ME2.
A relativistic quark–diquark model for the nucleon
Cristian Leonardo Gutierrez; Maurizio De Sanctis
2009-02-01
We developed a constituent quark–diquark model for the nucleon and its resonances using a harmonic oscillator potential for the interaction. The effects due to relativistic kinetic energy correction are studied. Finally, charge form factor of the model is calculated and compared with experimental data.
An analytic toy model for relativistic accretion in Kerr spacetime
Tejeda, Emilio; Miller, John C
2013-01-01
We present a relativistic model for the stationary axisymmetric accretion flow of a rotating cloud of non-interacting particles falling onto a Kerr black hole. Based on a ballistic approximation, streamlines are described analytically in terms of timelike geodesics, while a simple numerical scheme is introduced for calculating the density field. A novel approach is presented for describing all of the possible types of orbit by means of a single analytic expression. This model is a useful tool for highlighting purely relativistic signatures in the accretion flow dynamics coming from a strong gravitational field with frame-dragging. In particular, we explore the coupling due to this between the spin of the black hole and the angular momentum of the infalling matter. Moreover, we demonstrate how this analytic solution may be used for benchmarking general relativistic numerical hydrodynamics codes by comparing it against results of smoothed particle hydrodynamics simulations for a collapsar-like setup. These simu...
The relativistic feedback discharge model of terrestrial gamma ray flashes
Dwyer, Joseph R.
2012-02-01
As thunderclouds charge, the large-scale fields may approach the relativistic feedback threshold, above which the production of relativistic runaway electron avalanches becomes self-sustaining through the generation of backward propagating runaway positrons and backscattered X-rays. Positive intracloud (IC) lightning may force the large-scale electric fields inside thunderclouds above the relativistic feedback threshold, causing the number of runaway electrons, and the resulting X-ray and gamma ray emission, to grow exponentially, producing very large fluxes of energetic radiation. As the flux of runaway electrons increases, ionization eventually causes the electric field to discharge, bringing the field below the relativistic feedback threshold again and reducing the flux of runaway electrons. These processes are investigated with a new model that includes the production, propagation, diffusion, and avalanche multiplication of runaway electrons; the production and propagation of X-rays and gamma rays; and the production, propagation, and annihilation of runaway positrons. In this model, referred to as the relativistic feedback discharge model, the large-scale electric fields are calculated self-consistently from the charge motion of the drifting low-energy electrons and ions, produced from the ionization of air by the runaway electrons, including two- and three-body attachment and recombination. Simulation results show that when relativistic feedback is considered, bright gamma ray flashes are a natural consequence of upward +IC lightning propagating in large-scale thundercloud fields. Furthermore, these flashes have the same time structures, including both single and multiple pulses, intensities, angular distributions, current moments, and energy spectra as terrestrial gamma ray flashes, and produce large current moments that should be observable in radio waves.
Relativistic superfluid models for rotating neutron stars
Carter, B
2001-01-01
This article starts by providing an introductory overview of the theoretical mechanics of rotating neutron stars as developped to account for the frequency variations, and particularly the discontinuous glitches, observed in pulsars. The theory suggests, and the observations seem to confirm, that an essential role is played by the interaction between the solid crust and inner layers whose superfluid nature allows them to rotate independently. However many significant details remain to be clarified, even in much studied cases such as the Crab and Vela. The second part of this article is more technical, concentrating on just one of the many physical aspects that needs further development, namely the provision of a satisfactorily relativistic (local but not microscopic) treatment of the effects of the neutron superfluidity that is involved.
Relativistic reflection: Review and recent developments in modeling
Dauser, T.; García, J.; Wilms, J.
2016-05-01
Measuring relativistic reflection is an important tool to study the innermost regions of the an accreting black hole system. In the following we present a brief review on the different aspects contributing to the relativistic reflection. The combined approach is for the first time incorporated in the new ``relxill'' model. The advantages of this more self-consistent approach are briefly summarized. A special focus is put on the new definition of the intrinsic reflection fraction in the lamp post geometry, which allows to draw conclusions about the primary source of radiation in these system. Additionally the influence of the high energy cutoff of the primary source on the reflection spectrum is motivated, revealing the remarkable capabilities of constraining E_cut by measuring relativistic reflection spectra from NuSTAR, preferably with lower energy coverage.
A relativistic toy model for Unruh black holes
Carbonaro, P.
2014-08-01
We consider the wave propagation in terms of acoustic geometry in a quantum relativistic system. This reduces, in the hydrodynamic limit, to the equations which govern the motion of a relativistic Fermi-degenerate gas in one space dimension. The derivation of an acoustic metric for one-dimensional (1D) systems is in general plagued with the impossibility of defining a conformal factor. Here we show that, although the system is intrinsically one-dimensional, the Unruh procedure continues to work because of the particular structure symmetry of the model. By analyzing the dispersion relation, attention is also paid to the quantum effects on the wave propagation.
Heavy Baryon Transitions in a Relativistic Three-Quark Model
Ivanov, M A; Kroll, P; Lyubovitskij, V E
1997-01-01
Exclusive semileptonic decays of bottom and charm baryons are considered within a relativistic three-quark model with a Gaussian shape for the baryon-three-quark vertex and standard quark propagators. We calculate the baryonic Isgur-Wise functions, decay rates and asymmetry parameters.
Modeling terrestrial gamma ray flashes produced by relativistic feedback discharges
Liu, Ningyu; Dwyer, Joseph R.
2013-05-01
This paper reports a modeling study of terrestrial gamma ray flashes (TGFs) produced by relativistic feedback discharges. Terrestrial gamma ray flashes are intense energetic radiation originating from the Earth's atmosphere that has been observed by spacecraft. They are produced by bremsstrahlung interactions of energetic electrons, known as runaway electrons, with air atoms. An efficient physical mechanism for producing large fluxes of the runaway electrons to make the TGFs is the relativistic feedback discharge, where seed runaway electrons are generated by positrons and X-rays, products of the discharge itself. Once the relativistic feedback discharge becomes self-sustaining, an exponentially increasing number of relativistic electron avalanches propagate through the same high-field region inside the thundercloud until the electric field is partially discharged by the ionization created by the discharge. The modeling results indicate that the durations of the TGF pulses produced by the relativistic feedback discharge vary from tens of microseconds to several milliseconds, encompassing all durations of the TGFs observed so far. In addition, when a sufficiently large potential difference is available in thunderclouds, a self-propagating discharge known as the relativistic feedback streamer can be formed, which propagates like a conventional positive streamer. For the relativistic feedback streamer, the positive feedback mechanism of runaway electron production by the positrons and X-rays plays a similar role as the photoionization for the conventional positive streamer. The simulation results of the relativistic feedback streamer show that a sequence of TGF pulses with varying durations can be produced by the streamer. The relativistic streamer may initially propagate with a pulsed manner and turn into a continuous propagation mode at a later stage. Milliseconds long TGF pulses can be produced by the feedback streamer during its continuous propagation. However
Komorovsky, Stanislav; Repisky, Michal; Malkin, Elena; Demissie, Taye B; Ruud, Kenneth
2015-08-11
We present an implementation of the nuclear spin-rotation (SR) constants based on the relativistic four-component Dirac-Coulomb Hamiltonian. This formalism has been implemented in the framework of the Hartree-Fock and Kohn-Sham theory, allowing assessment of both pure and hybrid exchange-correlation functionals. In the density-functional theory (DFT) implementation of the response equations, a noncollinear generalized gradient approximation (GGA) has been used. The present approach enforces a restricted kinetic balance condition for the small-component basis at the integral level, leading to very efficient calculations of the property. We apply the methodology to study relativistic effects on the spin-rotation constants by performing calculations on XHn (n = 1-4) for all elements X in the p-block of the periodic table and comparing the effects of relativity on the nuclear SR tensors to that observed for the nuclear magnetic shielding tensors. Correlation effects as described by the density-functional theory are shown to be significant for the spin-rotation constants, whereas the differences between the use of GGA and hybrid density functionals are much smaller. Our calculated relativistic spin-rotation constants at the DFT level of theory are only in fair agreement with available experimental data. It is shown that the scaling of the relativistic effects for the spin-rotation constants (varying between Z(3.8) and Z(4.5)) is as strong as for the chemical shieldings but with a much smaller prefactor.
Grimm, Shu-Ya Lisa
We have developed a general method to calculate the incoherent scattering cross section for complex molecules for photon energy ranging from 1 keV to 130 keV. Within this energy range the binding energy of an electron in a biosystem is comparable to the energy of the incident photon, thus we need to take into account the effect of binding energy in calculations of the total scattering cross section. Also the energy acquired by the scattered electron is in the high energy range, and therefore we are required to use relativistic treatment in our calculations. In our Theory we show the derivation of incoherent scattering function. The calculation of the incoherent scattering function involves matrix elements between two molecular wave functions. With Sharma's analytical formula we are able to expand one of the wave functions to the center of the other wave function, enabling us to perform the calculation of incoherent scattering function for molecules which require multi-center integrals. We explain briefly how one obtains the wave function of a molecule in the Hartree-Fock self-consistent field approximation. Since there are no available molecular wave functions for large molecules such as glucose and Gly-Pro-Pro sequence protein (which are important molecules in biosystems) we develop and use the molecular wave functions using the overlap effect only for large molecules. We further apply the calculated incoherent scattering function to calculate the total incoherent scattering cross section for a molecule. We perform the calculations of incoherent scattering function and total incoherent scattering cross sections for H2O,/ HCN, Glucose, and Gly-Pro-Pro protein molecules. For H2O,/ HCN molecules we calculate the incoherent scattering function using both Hartree-Fock (HF) self-consistent field wave functions and overlap- effect-only wave functions. We further apply these two calculated incoherent scattering functions obtained by Hartree-Fock (HF) self-consistent field
Relativistic HD and MHD modelling for AGN jets
Keppens, R.; Porth, O.; Monceau-Baroux, R.; Walg, S.
2013-12-01
Relativistic hydro and magnetohydrodynamics (MHD) provide a continuum fluid description for plasma dynamics characterized by shock-dominated flows approaching the speed of light. Significant progress in its numerical modelling emerged in the last two decades; we highlight selected examples of modern grid-adaptive, massively parallel simulations realized by our open-source software MPI-AMRVAC (Keppens et al 2012 J. Comput. Phys. 231 718). Hydrodynamical models quantify how energy transfer from active galactic nuclei (AGN) jets to their surrounding interstellar/intergalactic medium (ISM/IGM) gets mediated through shocks and various fluid instability mechanisms (Monceau-Baroux et al 2012 Astron. Astrophys. 545 A62). With jet parameters representative for Fanaroff-Riley type-II jets with finite opening angles, we can quantify the ISM volumes affected by jet injection and distinguish the roles of mixing versus shock-heating in cocoon regions. This provides insight in energy feedback by AGN jets, usually incorporated parametrically in cosmological evolution scenarios. We discuss recent axisymmetric studies up to full 3D simulations for precessing relativistic jets, where synthetic radio maps can confront observations. While relativistic hydrodynamic models allow one to better constrain dynamical parameters like the Lorentz factor and density contrast between jets and their surroundings, the role of magnetic fields in AGN jet dynamics and propagation characteristics needs full relativistic MHD treatments. Then, we can demonstrate the collimating properties of an overal helical magnetic field backbone and study differences between poloidal versus toroidal field dominated scenarios (Keppens et al 2008 Astron. Astrophys. 486 663). Full 3D simulations allow one to consider the fate of non-axisymmetric perturbations on relativistic jet propagation from rotating magnetospheres (Porth 2013 Mon. Not. R. Astron. Soc. 429 2482). Self-stabilization mechanisms related to the detailed
Safronova, M S; Derevianko, S A
1999-01-01
Removal energies and hyperfine constants of the lowest four $ns, np_{1/2}$ and $np_{3/2}$ states in Na, K, Rb and Cs are calculated; removal energies of the n=7--10 states and hyperfine constants of the n=7 and 8 states in Fr are also calculated. The calculations are based on the relativistic single-double (SD) approximation in which single and double excitations of Dirac-Hartree-Fock (DHF) wave functions are included to all-orders in perturbation theory. Using SD wave functions, accurate values of removal energies, electric-dipole matrix elements and static polarizabilities are obtained, however, SD wave functions give poor values of magnetic-dipole hyperfine constants for heavy atoms. To obtain accurate values of hyperfine constants for heavy atoms, we include triple excitations partially in the wave functions. The present calculations provide the basis for reevaluating PNC amplitudes in Cs and Fr.
A RELATIVISTIC QUASI-STATIC MODEL FOR ELECTRONS IN INTENSE LASER FIELDS
CHEN BAO-ZHEN
2001-01-01
A relativistic quasi-static model for the motion of the electrons in relativistic laser fields is proposed. Using the model, the recent experimental results about the generation of the hot electrons in relativistic laser fields can be fit quite well and the important role of the rescattering can be shown clearly.
Rotational nuclear models and electron scattering
Moya de Guerra, E.
1986-05-01
A review is made of the basic formalism involved in the application of nuclear rotational models to the problem of electron scattering from axially symmetric deformed nuclei. Emphasis is made on the use of electron scattering to extract information on the nature of the collective rotational model. In this respect, the interest of using polarized beam and target is discussed with the help of illustrative examples. Concerning the nuclear structure four rotational models are considered: Two microscopic models, namely the Projected Hartree-Fock (PHF) and cranking models; and two collective models, the rigid rotor and the irrotational flow models. The problem of current conservation within the different models is also discussed.
Relativistic modeling capabilities in PERSEUS extended MHD simulation code for HED plasmas
Hamlin, Nathaniel D., E-mail: nh322@cornell.edu [438 Rhodes Hall, Cornell University, Ithaca, NY, 14853 (United States); Seyler, Charles E., E-mail: ces7@cornell.edu [Cornell University, Ithaca, NY, 14853 (United States)
2014-12-15
We discuss the incorporation of relativistic modeling capabilities into the PERSEUS extended MHD simulation code for high-energy-density (HED) plasmas, and present the latest hybrid X-pinch simulation results. The use of fully relativistic equations enables the model to remain self-consistent in simulations of such relativistic phenomena as X-pinches and laser-plasma interactions. By suitable formulation of the relativistic generalized Ohm’s law as an evolution equation, we have reduced the recovery of primitive variables, a major technical challenge in relativistic codes, to a straightforward algebraic computation. Our code recovers expected results in the non-relativistic limit, and reveals new physics in the modeling of electron beam acceleration following an X-pinch. Through the use of a relaxation scheme, relativistic PERSEUS is able to handle nine orders of magnitude in density variation, making it the first fluid code, to our knowledge, that can simulate relativistic HED plasmas.
Bast, Radovan; Juselius, Jonas [Centre for Theoretical and Computational Chemistry (CTCC), Department of Chemistry, University of Tromso, N-9037 Tromso (Norway); Saue, Trond [Institut de Chimie de Strasbourg, CNRS et Universite Louis Pasteur, Laboratoire de Chimie Quantique, 4, rue Blaise Pascal, BP 1032, F-67070 Strasbourg (France)], E-mail: tsaue@chimie.u-strasbg.fr
2009-02-17
We present a 4-component relativistic implementation for calculating the magnetically induced current density within Hartree-Fock and Kohn-Sham linear response theory using a common gauge origin. We demonstrate how the current density can be decomposed into paramagnetic and diamagnetic contributions by calculating separately the contributions from rotations between positive-energy orbitals and contributions from rotations between the occupied positive-energy orbitals and the virtual negative-energy orbitals, respectively. This methodology is applied to the study of the magnetically induced current density in benzene and the group 15 heteroaromatic compounds C{sub 5}H{sub 5}E (E = N, P, As, Sb, Bi). Quantitative values for the magnetically induced ring currents are obtained by numerical integration over the current flow. We have found that the diatropic ring current is sustained for the entire series of the group 15 heteroaromatic compounds-the induced ring current susceptibility of bismabenzene being 76% of the benzene result. Having employed two hybrid and two nonhybrid generalized gradient approximation functionals, the results are found to be rather insensitive to the choice of the density functional approximation. The relativistic effect is relatively small, reaching its maximum of 8% for bismabenzene. The presented 4-component relativistic methodology opens up the possibility to visualize magnetically induced current densities of aromatic heavy-element systems with both scalar relativistic and spin-orbit effects included.
Relativistic Lagrangian model of a nematic liquid crystal
Obukhov, Yuri N; Rubilar, Guillermo F
2012-01-01
We develop a relativistic variational model for a nematic liquid crystal interacting with the electromagnetic field. The constitutive relation for an anisotropic uniaxial diamagnetic and dielectric medium is analyzed. We discuss light wave propagation in this moving uniaxial medium, for which the corresponding optical metrics are identified explicitly. A Lagrangian for the coupled system of a nematic liquid crystal and the electromagnetic field is constructed. We derive a complete set of equations of motion for the system. The canonical energy-momentum and spin tensors are systematically obtained. We compare our results with those within the non-relativistic models. As an application of our general formalism, we discuss the so-called Abraham-Minkowski controversy on the momentum of light in a medium.
Modelling early stages of relativistic heavy-ion collisions
Ruggieri M.
2016-01-01
Full Text Available In this study we model early time dynamics of relativistic heavy ion collisions by an initial color-electric field which then decays to a plasma by the Schwinger mechanism. The dynamics of the many particles system produced by the decay is described by relativistic kinetic theory, taking into account the backreaction on the color field by solving self-consistently the kinetic and the field equations. Our main results concern isotropization and thermalization for a 1+1D expanding geometry. In case of small η/s (η/s ≲ 0.3 we find τisotropization ≈ 0.8 fm/c and τthermalization ≈ 1 fm/c in agreement with the common lore of hydrodynamics.
Relativistic models of a class of compact objects
Rumi Deb; Bikash Chandra Paul; Ramesh Tikekar
2012-08-01
A class of general relativistic solutions in isotropic spherical polar coordinates which describe compact stars in hydrostatic equilibrium are discussed. The stellar models obtained here are characterized by four parameters, namely, , , and of geometrical significance related to the inhomogeneity of the matter content of the star. The stellar models obtained using the solutions are physically viable for a wide range of values of the parameters. The physical features of the compact objects taken up here are studied numerically for a number of admissible values of the parameters. Observational stellar mass data are used to construct suitable models of the compact stars.
Baryon Wave Functions in Covariant Relativistic Quark Models
Dillig, M
2002-01-01
We derive covariant baryon wave functions for arbitrary Lorentz boosts. Modeling baryons as quark-diquark systems, we reduce their manifestly covariant Bethe-Salpeter equation to a covariant 3-dimensional form by projecting on the relative quark-diquark energy. Guided by a phenomenological multigluon exchange representation of a covariant confining kernel, we derive for practical applications explicit solutions for harmonic confinement and for the MIT Bag Model. We briefly comment on the interplay of boosts and center-of-mass corrections in relativistic quark models.
Relativistic Mean-Field Models and Nuclear Matter Constraints
Dutra, M; Carlson, B V; Delfino, A; Menezes, D P; Avancini, S S; Stone, J R; Providência, C; Typel, S
2013-01-01
This work presents a preliminary study of 147 relativistic mean-field (RMF) hadronic models used in the literature, regarding their behavior in the nuclear matter regime. We analyze here different kinds of such models, namely: (i) linear models, (ii) nonlinear \\sigma^3+\\sigma^4 models, (iii) \\sigma^3+\\sigma^4+\\omega^4 models, (iv) models containing mixing terms in the fields \\sigma and \\omega, (v) density dependent models, and (vi) point-coupling ones. In the finite range models, the attractive (repulsive) interaction is described in the Lagrangian density by the \\sigma (\\omega) field. The isospin dependence of the interaction is modeled by the \\rho meson field. We submit these sets of RMF models to eleven macroscopic (experimental and empirical) constraints, used in a recent study in which 240 Skyrme parametrizations were analyzed. Such constraints cover a wide range of properties related to symmetric nuclear matter (SNM), pure neutron matter (PNM), and both SNM and PNM.
Particle energisation in a collapsing magnetic trap model: the relativistic regime
Oskoui, Solmaz Eradat
2014-01-01
In solar flares, a large number of charged particles is accelerated to high energies. By which physical processes this is achieved is one of the main open problems in solar physics. It has been suggested that during a flare, regions of the rapidly relaxing magnetic field can form a collapsing magnetic trap (CMT) and that this trap may contribute to particle energisation.} In this Research Note we focus on a particular analytical CMT model based on kinematic magnetohydrodynamics. Previous investigations of particle acceleration for this CMT model focused on the non-relativistic energy regime. It is the specific aim of this Research Note to extend the previous work to relativistic particle energies. Particle orbits were calculated numerically using the relativistic guiding centre equations. We also calculated particle orbits using the non-relativistic guiding centre equations for comparison. For mildly relativistic energies the relativistic and non-relativistic particle orbits mainly agree well, but clear devia...
Heavy-light mesons in a relativistic model
Liu, Jing-Bin; Yang, Mao-Zhi
2016-07-01
We study the heavy-light mesons in a relativistic model, which is derived from the Bethe-Salpeter equation by applying the Foldy-Wouthuysen transformation to the heavy quark. The kernel we choose is based on scalar confinement and vector Coulomb potentials. The transverse interaction of the gluon exchange is also taken into account in this model. The spectra and wave functions of D, Ds, B, Bs meson states are obtained. The spectra are calculated up to the order of 1/m Q, and wave functions are treated to leading order. Supported by National Natural Science Foundation of China (11375088, 10975077, 10735080, 11125525)
Relativistic tight-binding model: Application to Pt surfaces
Tchernatinsky, A.; Halley, J. W.
2011-05-01
We report a parametrization of a previous self-consistent tight-binding model, suitable for metals with a high atomic number in which nonscalar-relativistic effects are significant in the electron physics of condensed phases. The method is applied to platinum. The model is fitted to density functional theory band structures and cohesive energies and spectroscopic data on platinum atoms in five oxidation states, and is then shown without further parametrization to correctly reproduce several low index surface structures. We also predict reconstructions of some vicinal surfaces.
Baryons in Massive Gross-Neveu Models
Thies, M; Thies, Michael; Urlichs, Konrad
2005-01-01
Baryons in the large N limit of (1+1)-dimensional Gross-Neveu models with either discrete or continuous chiral symmetry have long been known. We generalize their construction to the case where the symmetry is explicitly broken by a bare mass term in the Lagrangian. In the discrete symmetry case, the exact solution is found for arbitrary bare fermion mass, using the Hartree-Fock approach. In the continuous symmetry case, a derivative expansion allows us to rederive a formerly proposed Skyrme-type model and to compute systematically corrections to the leading order description based on an effective sine-Gordon theory.
New shear-free relativistic models with heat flow
Msomi, A M; Maharaj, S D
2013-01-01
We study shear-free spherically symmetric relativistic models with heat flow. Our analysis is based on Lie's theory of extended groups applied to the governing field equations. In particular, we generate a five-parameter family of transformations which enables us to map existing solutions to new solutions. All known solutions of Einstein equations with heat flow can therefore produce infinite families of new solutions. In addition, we provide two new classes of solutions utilising the Lie infinitesimal generators. These solutions generate an infinite class of solutions given any one of the two unknown metric functions.
A two-fluid model for relativistic heat conduction
López-Monsalvo, César S. [Instituto de Ciencias Nucleares, Universidad Nacional Autónoma de México (Mexico)
2014-01-14
Three years ago it was presented in these proceedings the relativistic dynamics of a multi-fluid system together with various applications to a set of topical problems [1]. In this talk, I will start from such dynamics and present a covariant formulation of relativistic thermodynamics which provides us with a causal constitutive equation for the propagation of heat in a relativistic setting.
Quadrature-based Lattice Boltzmann Model for Relativistic Flows
Blaga, Robert
2016-01-01
A quadrature-based finite-difference lattice Boltzmann model is developed that is suitable for simulating relativistic flows of massless particles. We briefly review the relativistc Boltzmann equation and present our model. The quadrature is constructed such that the stress-energy tensor is obtained as a second order moment of the distribution function. The results obtained with our model are presented for a particular instance of the Riemann problem (the Sod shock tube). We show that the model is able to accurately capture the behavior across the whole domain of relaxation times, from the hydrodynamic to the ballistic regime. The property of the model of being extendable to arbitrarily high orders is shown to be paramount for the recovery of the analytical result in the ballistic regime.
Cyclic models of the relativistic universe: the early history
Kragh, Helge
2013-01-01
Within the framework of relativistic cosmology oscillating or cyclic models of the universe were introduced by A. Friedmann in his seminal paper of 1922. With the recognition of evolutionary cosmology in the 1930s this class of closed models attracted considerable interest and was investigated by several physicists and astronomers. Whereas the Friedmann-Einstein model exhibited only a single maximum value, R. Tolman argued for an endless series of cycles. After World War II, cyclic or pulsating models were suggested by W. Bonnor and H. Zanstra, among others, but they remained peripheral to mainstream cosmology. The paper reviews the development from 1922 to the 1960s, paying particular attention to the works of Friedmann, Einstein, Tolman and Zanstra. It also points out the role played by bouncing models in the emergence of modern big-bang cosmology.
Spectra of heavy-light mesons in a relativistic model
Liu, Jing-Bin
2016-01-01
The spectra and wave functions of heavy-light mesons are calculated within a relativistic quark model, which is derived from the instantaneous Bethe-Salpeter equation by applying the Foldy-Wouthuysen transformation on the heavy quark. The kernel we choose is based on scalar confining and vector Coulomb potentials. The Hamiltonian for heavy-light quark-antiquark system is calculated up to order $1/m_Q^2$. The results are in good agreement with available experimental data except for the masses of the anomalous $D_{s0}^*(2317)$ and $D_{s1}(2460)$ states. The newly observed charmed meson states can be accommodated successfully in the relativistic model and their assignments are presented, the $D_{sJ}^*(2860)$ can be interpreted as the $|1^{3/2}D_1\\rangle$ and $|1^{5/2}D_3\\rangle$ states being the $J^P=1^-$ and $3^-$ members of the 1D family in our model.
Ahamad, Shakeb; Patra, S K
2012-01-01
The ground state and first intrinsic excited state of superheavy nuclei with Z=120 and N=160-204 are investigated using both non-relativistic Skyrme-Hartree-Fock and the axially deformed Relativistic Mean Field formalisms. We employ a simple BCS pairing approach for calculating the energy contribution from pairing interaction. The results for isotopic chain of binding energy, quadrupole deformation parameter, two neutron separation energies and some other observables are compared with the FRDM and some recent macroscopic-microscopic calculations. We predict superdeformed ground state solutions for almost all the isotopes. Considering the possibility of magic neutron number, two different mode of \\alpha-decay chains (292)120 and (304)120 are also studied within these frameworks. The Q_{\\alpha}-values and the half-life T^{\\alpha}_{1/2} for these two different mode of decay chains are compared with FRDM and recent macroscopic-microscopic calculations. The calculation is extended for the \\alpha-decay chains of 29...
De Rijcke, Sven; Boelens, Thomas
2014-01-01
We show that the general relativistic theory of the dynamics of isotropic stellar clusters can be developed essentially along the same lines as the Newtonian theory. We prove that the distribution function can be derived from any isotropic momentum moment and that every higher-order moment of the distribution can be written as an integral over a zeroth-order moment. We propose a mathematically simple expression for the distribution function of a family of isotropic general relativistic cluster models and investigate their dynamical properties. In the Newtonian limit, these models obtain a distribution function of the form F(E) ~ (E-E_0)^alpha, with E binding energy and E_0 a constant that determines the model's outer radius. The slope alpha sets the steepness of the distribution function and the corresponding radial density and pressure profiles. We show that the field equations only yield solutions with finite mass for alpha3.5, only Newtonian models exist. In other words: within the context of this family o...
A "Boosted Fireball" Model for Structured Relativistic Jets
Duffell, Paul C
2013-01-01
We present a model for relativistic jets which generates a particular angular distribution of Lorentz factor and energy per solid angle. We consider a fireball with specific internal energy E/M launched with bulk Lorentz factor \\gamma_B. This "boosted fireball" model is motivated by the phenomenology of collapsar jets, but is applicable to a wide variety of relativistic flows. In its center-of-momentum frame the fireball expands isotropically, converting its internal energy into radially expanding flow with asymptotic Lorentz factor \\eta_0 \\sim E/M. In the lab frame the flow is beamed, expanding with Lorentz factor \\Gamma = 2 \\eta_0 \\gamma_B in the direction of its initial bulk motion and with characteristic opening angle \\theta_0 \\sim 1/\\gamma_B. The flow is jet-like with \\Gamma \\theta_0 \\sim 2 \\eta_0 such that jets with \\Gamma > 1/\\theta_0 are naturally produced. The choice \\eta_0 \\sim \\gamma_B \\sim 10 yields a jet with \\Gamma \\sim 200 on-axis and angular structure characterized by opening angle \\theta_0 \\s...
Spectra of heavy-light mesons in a relativistic model
Liu, Jing-Bin; Lue, Cai-Dian [Institute of High Energy Physics, Beijing (China)
2017-05-15
The spectra and wave functions of heavy-light mesons are calculated within a relativistic quark model which is based on a heavy-quark expansion of the instantaneous Bethe-Salpeter equation by applying the Foldy-Wouthuysen transformation. The kernel we choose is the standard combination of linear scalar and Coulombic vector. The effective Hamiltonian for heavy-light quark-antiquark system is calculated up to order 1/m{sub Q}{sup 2}. Our results are in good agreement with available experimental data except for the anomalous D{sub s0}{sup *}(2317) and D{sub s1}(2460) states. The newly observed heavy-light meson states can be accommodated successfully in the relativistic quark model with their assignments presented. The D{sub sJ}{sup *}(2860) can be interpreted as the vertical stroke 1{sup 3/2}D{sub 1} right angle and vertical stroke 1{sup 5/2}D{sub 3} right angle states being members of the 1D family with J{sup P} = 1{sup -} and 3{sup -}. (orig.)
On the Chiral Phase Transition in the Linear Sigma Model
Phat, T H; Hoa, L V; Phat, Tran Huu; Anh, Nguyen Tuan; Hoa, Le Viet
2004-01-01
The Cornwall-Jackiw-Tomboulis (CJT) effective action for composite operators at finite temperature is used to investigate the chiral phase transition within the framework of the linear sigma model as the low-energy effective model of quantum chromodynamics (QCD). A new renormalization prescription for the CJT effective action in the Hartree-Fock (HF) approximation is proposed. A numerical study, which incorporates both thermal and quantum effect, shows that in this approximation the phase transition is of first order. However, taking into account the higher-loop diagrams contribution the order of phase transition is unchanged.
The Thomas-Fermi Quark Model: Non-Relativistic Aspects
Liu, Quan
2012-01-01
Non-relativistic aspects of the Thomas-Fermi statistical quark model are developed. A review is given and our modified approach to spin in the model is explained. Our results are limited so far to two inequivalent simultaneous wave functions which can apply to multiple degenerate flavors. An explicit spin interaction is introduced, which requires the introduction of a generalized spin "flavor". Although the model is designed to be most reliable for many-quark states, we find surprisingly that it may be used to fit the low energy spectrum of octet and decouplet baryons. The low energy fit allows us to investigate the six-quark doubly strange H-dibaryon state, possible 6 quark nucleon-nucleon resonances and flavor symmetric strange states of higher quark content.
Unified relativistic physics from a standing wave particle model
Vera, R A
1995-01-01
An extremely simple and unified base for physics comes out by starting all over from a single postulate on the common nature of matter and stationary forms of radiation quanta. Basic relativistic, gravitational (G) and quantum mechanical properties of a standing wave particle model have been derived. This has been done from just dual properties of radiation's and strictly homogeneous relationships for nonlocal cases in G fields. This way reduces the number of independent variables and puts into relief (and avoid) important inhomogeneity errors of some G theories. It unifies and accounts for basic principles and postulates physics. The results for gravity depend on linear radiation properties but not on arbitrary field relations. They agree with the conventional tests. However they have some fundamental differences with current G theories. The particle model, at a difference of the conventional theories, also fixes well-defined cosmological and astrophysical models that are different from the rather convention...
The regular conducting fluid model for relativistic thermodynamics
Carter, Brandon
2012-01-01
The "regular" model presented here can be considered to be the most natural solution to the problem of constructing the simplest possible relativistic analogue of the category of classical Fourier--Euler thermally conducting fluid models as characterised by a pair of equations of state for just two dependent variables (an equilibrium density and a conducting scalar). The historically established but causally unsatisfactory solution to this problem due to Eckart is shown to be based on an ansatz that is interpretable as postulating a most unnatural relation between the (particle and entropy) velocities and their associated momenta, which accounts for the well known bad behaviour of that model which has recently been shown to have very pathological mixed-elliptic-hyperbolic comportments. The newer (and more elegant) solution of Landau and Lifshitz has a more mathematically respectable parabolic-hyperbolic comportment, but is still compatible with a well posed initial value problem only in such a restricted limi...
Comparison of Hugoniots calculated for aluminum in the framework of three quantum-statistical models
Kadatskiy, Maxim A
2015-01-01
The results of calculations of thermodynamic properties of aluminum under shock compression in the framework of the Thomas--Fermi model, the Thomas--Fermi model with quantum and exchange corrections and the Hartree--Fock--Slater model are presented. The influences of the thermal motion and the interaction of ions are taken into account in the framework of three models: the ideal gas, the one-component plasma and the charged hard spheres. Calculations are performed in the pressure range from 1 to $10^7$ GPa. Calculated Hugoniots are compared with available experimental data.
Comparison of Hugoniots calculated for aluminum in the framework of three quantum-statistical models
Kadatskiy, M. A.; Khishchenko, K. V.
2015-11-01
The results of calculations of thermodynamic properties of aluminum under shock compression in the framework of the Thomas-Fermi model, the Thomas-Fermi model with quantum and exchange corrections and the Hartree-Fock-Slater model are presented. The influences of the thermal motion and the interaction of ions are taken into account in the framework of three models: the ideal gas, the one-component plasma and the charged hard spheres. Calculations are performed in the pressure range from 1 to 107 GPa. Calculated Hugoniots are compared with available experimental data.
Subrata Pal
2015-05-01
We review the transport models that are widely used to study the properties of the quark-gluon plasma formed in relativistic heavy-ion collisions at RHIC and LHC. We show that transport model analysis of two important and complementary observables, the anisotropic flow of bulk hadrons and suppression of hadron yields at high transverse momentum, provide exciting new information on the properties of the plasma formed.
Path integral quantization of the relativistic Hopfield model
Belgiorno, F; Piazza, F Dalla; Doronzo, M
2016-01-01
The path integral quantization method is applied to a relativistically covariant version of the Hopfield model, which represents a very interesting mesoscopic framework for the description of the interaction between quantum light and dielectric quantum matter, with particular reference to the context of analogue gravity. In order to take into account the constraints occurring in the model, we adopt the Faddeev-Jackiw approach to constrained quantization in the path integral formalism. In particular we demonstrate that the propagator obtained with the Faddeev-Jackiw approach is equivalent to the one which, in the framework of Dirac canonical quantization for constrained systems, can be directly computed as the vacuum expectation value of the time ordered product of the fields. Our analysis also provides an explicit example of quantization of the electromagnetic field in a covariant gauge and coupled with the polarization field, which is a novel contribution to the literature on the Faddeev-Jackiw procedure.
On the applicability of deformed jellium model to the description of metal clusters
Lyalin, Andrey G.; Matveentsev, Anton; Solov'yov, Ilia;
2003-01-01
This work is devoted to the elucidation the applicability of jellium model to the description of alkali cluster properties on the basis of comparison the jellium model results with those derived from experiment and within ab initio theoretical framework. On the basis of the Hartree-Fock and local......-density approximation deformed jellium model we have calculated the binding energies per atom, ionization potentials, deformation parameters and the optimized values of the Wigner-Seitz radii for neutral and singly charged sodium clusters with the number of atoms $N0$. These characteristics are compared...
Relativistic mean-field models and nuclear matter constraints
Dutra, M.; Lourenco, O.; Carlson, B. V. [Departamento de Fisica, Instituto Tecnologico de Aeronautica-CTA, 12228-900, Sao Jose dos Campos, SP (Brazil); Delfino, A. [Instituto de Fisica, Universidade Federal Fluminense, 24210-150, Boa Viagem, Niteroi, RJ (Brazil); Menezes, D. P.; Avancini, S. S. [Departamento de Fisica, CFM, Universidade Federal de Santa Catarina, CP. 476, CEP 88.040-900, Florianopolis, SC (Brazil); Stone, J. R. [Oxford Physics, University of Oxford, OX1 3PU Oxford (United Kingdom) and Department of Physics and Astronomy, University of Tennessee, Knoxville, Tennessee 37996 (United States); Providencia, C. [Centro de Fisica Computacional, Department of Physics, University of Coimbra, P-3004-516 Coimbra (Portugal); Typel, S. [GSI Helmholtzzentrum fuer Schwerionenforschung GmbH, Theorie, Planckstrasse 1,D-64291 Darmstadt (Germany)
2013-05-06
This work presents a preliminary study of 147 relativistic mean-field (RMF) hadronic models used in the literature, regarding their behavior in the nuclear matter regime. We analyze here different kinds of such models, namely: (i) linear models, (ii) nonlinear {sigma}{sup 3}+{sigma}{sup 4} models, (iii) {sigma}{sup 3}+{sigma}{sup 4}+{omega}{sup 4} models, (iv) models containing mixing terms in the fields {sigma} and {omega}, (v) density dependent models, and (vi) point-coupling ones. In the finite range models, the attractive (repulsive) interaction is described in the Lagrangian density by the {sigma} ({omega}) field. The isospin dependence of the interaction is modeled by the {rho} meson field. We submit these sets of RMF models to eleven macroscopic (experimental and empirical) constraints, used in a recent study in which 240 Skyrme parametrizations were analyzed. Such constraints cover a wide range of properties related to symmetric nuclear matter (SNM), pure neutron matter (PNM), and both SNM and PNM.
New charged shear-free relativistic models with heat flux
Nyonyi, Y; Govinder, K S
2014-01-01
We study shear-free spherically symmetric relativistic gravitating fluids with heat flow and electric charge. The solution to the Einstein-Maxwell system is governed by the generalised pressure isotropy condition which contains a contribution from the electric field. This condition is a highly nonlinear partial differential equation. We analyse this master equation using Lie's group theoretic approach. The Lie symmetry generators that leave the equation invariant are found. The first generator is independent of the electromagnetic field. The second generator depends critically on the form of the charge, which is determined explicitly in general. We provide exact solutions to the gravitational potentials using the symmetries admitted by the equation. Our new exact solutions contain earlier results without charge. We show that other charged solutions, related to the Lie symmetries, may be generated using the algorithm of Deng. This leads to new classes of charged Deng models which are generalisations of conform...
Relativistic effects in model calculations of double parton distribution function
Rinaldi, Matteo
2016-01-01
In this paper we consider double parton distribution functions (dPDFs) which are the main non perturbative ingredients appearing in the double parton scattering cross section formula in hadronic collisions. By using recent calculation of dPDFs by means of constituent quark models within the so called Light-Front approach, we investigate the role of relativistic effects on dPDFs. We find, in particular, that the so called Melosh operators, which allow to properly convert the LF spin into the canonical one and incorporate a proper treatment of boosts, produce sizeable effects on dPDFs. We discuss specific partonic correlations induced by these operators in transverse plane which are relevant to the proton structure and study under which conditions these results are stable against variations in the choice of the proton wave function.
Radiative leptonic Bc decay in the relativistic independent quark model
Barik, N.; Naimuddin, Sk.; Dash, P. C.; Kar, Susmita
2008-12-01
The radiative leptonic decay Bc-→μ-ν¯μγ is analyzed in its leading order in a relativistic independent quark model based on a confining potential in an equally mixed scalar-vector harmonic form. The branching ratio for this decay in the vanishing lepton mass limit is obtained as Br(Bc→μνμγ)=6.83×10-5, which includes the contributions of the internal bremsstrahlung and structure-dependent diagrams at the level of the quark constituents. The contributions of the bremsstrahlung and the structure-dependent diagrams, as well as their additive interference parts, are compared and found to be of the same order of magnitude. Finally, the predicted photon energy spectrum is observed here to be almost symmetrical about the peak value of the photon energy at Ẽγ≃(MBc)/(4), which may be quite accessible experimentally at LHC in near future.
New charged shear-free relativistic models with heat flux
Nyonyi, Y.; Maharaj, S. D.; Govinder, K. S.
2013-11-01
We study shear-free spherically symmetric relativistic gravitating fluids with heat flow and electric charge. The solution to the Einstein-Maxwell system is governed by the generalised pressure isotropy condition which contains a contribution from the electric field. This condition is a highly nonlinear partial differential equation. We analyse this master equation using Lie's group theoretic approach. The Lie symmetry generators that leave the equation invariant are found. The first generator is independent of the electromagnetic field. The second generator depends critically on the form of the charge, which is determined explicitly in general. We provide exact solutions to the gravitational potentials using the symmetries admitted by the equation. Our new exact solutions contain earlier results without charge. We show that other charged solutions, related to the Lie symmetries, may be generated using the algorithm of Deng. This leads to new classes of charged Deng models which are generalisations of conformally flat metrics.
A generating functional approach to the sd-model with strong correlations
Yu.A.Izyumov
2005-01-01
Full Text Available A Kadanoff-Baym-type generating functional approach, earlier developed by the authors to strongly correlated systems, is applied to the sd-model with strong sd-coupling. Formalism of the Hubbard X-operators was used, and equation for electron Green's function was derived with functional derivatives over external fluctuating fields. Iterations in this equation generate a perturbation theory near the atomic limit. Hartree-Fock type approximation is developed within the framework of this theory, and the problem of a metal-insulator phase transition in sd-model is discussed.
Nuclear structure for the crust of neutron stars and exotic nuclei
Goegelein, Peter
2007-07-01
In this work the Skyrme Hartree-Fock and Relativistic Hartree--Fock approaches have been considered to describe the structure of nuclear systems ranging from finite nuclei, structures in the crust of neutron stars to homogeneous matter. Effects of pairing correlations and finite temperature are also taken into account. The numerical procedure in the cubic box is described for the Skyrme Hartree-Fock as well as the relativistic Hartree-Fock approach. And finally, results for the crust of neutron stars and exotic nuclei are presented and discussed. (orig.)
English, W.; Hardcastle, M. J.; Krause, M. G. H.
2016-09-01
We present results from two suites of simulations of powerful radio galaxies in poor cluster environments, with a focus on the formation and evolution of the radio lobes. One suite of models uses relativistic hydrodynamics and the other relativistic magnetohydrodynamics; both are set up to cover a range of jet powers and velocities. The dynamics of the lobes are shown to be in good agreement with analytical models and with previous numerical models, confirming in the relativistic regime that the observed widths of radio lobes may be explained if they are driven by very light jets. The ratio of energy stored in the radio lobes to that put into the intracluster gas is seen to be the same regardless of jet power, jet velocity or simulation type, suggesting that we have a robust understanding of the work done on the ambient gas by this type of radio source. For the most powerful jets, we at times find magnetic field amplification by up to a factor of 2 in energy, but mostly the magnetic energy in the lobes is consistent with the magnetic energy injected. We confirm our earlier result that for jets with a toroidally injected magnetic field, the field in the lobes is predominantly aligned with the jet axis once the lobes are well developed, and that this leads to radio flux anisotropies of up to a factor of about two for mature sources. We reproduce the relationship between 151 MHz luminosity and jet power determined analytically in the literature.
Dynamics of low dimensional model for weakly relativistic Zakharov equations for plasmas
Sahu, Biswajit [Department of Mathematics, West Bengal State University, Barasat, Kolkata-700126 (India); Pal, Barnali; Poria, Swarup [Department of Applied Mathematics, University of Calcutta, Kolkata-700009 (India); Roychoudhury, Rajkumar [Physics and Applied Mathematics Unit, Indian Statistical Institute, Kolkata-700108 (India)
2013-05-15
In the present paper, the nonlinear interaction between Langmuir waves and ion acoustic waves described by the one-dimensional Zakharov equations (ZEs) for relativistic plasmas are investigated formulating a low dimensional model. Equilibrium points of the model are found and it is shown that the existence and stability conditions of the equilibrium point depend on the relativistic parameter. Computational investigations are carried out to examine the effects of relativistic parameter and other plasma parameters on the dynamics of the model. Power spectrum analysis using fast fourier transform and also construction of first return map confirm that periodic, quasi-periodic, and chaotic type solution exist for both relativistic as well as in non-relativistic case. Existence of supercritical Hopf bifurcation is noted in the system for two critical plasmon numbers.
Golosov, D. I.
2013-03-01
We consider a spinless extended Falicov--Kimball model at half-filling, for the case of opposite-parity bands. Within the Hartree--Fock approach, we calculate the excitation energies in the chiral phase, which is a possible mean-field solution in the presence of a hybridisation. It is shown that the chiral phase is unstable. We then briefly review the accumulated results on stability and degeneracies of the excitonic insulator phase. Based on these, we conclude that the presence of both hybridisation and narrow-band hopping is required for electronic ferroelectricity.
Computer Modelling of Metal Dissolution in the Presence of Aqueous Electrolyte
R. I. Eglitis; M. R. Philpott
2002-01-01
The semi-empirical Hartree-Fock intermedate neglect of differential overlap (INDO) method was used to explore the potential energy surface of adsorbed water molecules and to speculate, using fairly simple cluster models,on the reaction path followed by metal ions leaving the surface. As an example, INDO calculations were used to calculate the potential energy curve for a metal atom leaving the surface and entering into a solvation cage composed of tetrahedral arranged water molecules. The effect of adding a NsC1 ion pair to the system with the halide ion above the dissolving atom was also explored.
Flambaum, V V
2009-01-01
Exchange interaction strongly influences the long-range behavior of localized electron orbitals and quantum tunneling amplitudes.In the Hartree-Fock approximation the exchange produces a power-law decay instead of the usual exponential decrease at large distances. To show that this effect is real (i.e. not a result of the approximation) we consider a simple model where different effects may be accurately analyzed. Applications include huge enhancement of inner electron ionization by a static electric field or laser field considered in Ref. M. Ya. Amusia, arxiv:0904.4395
Ground states of bilayered and extended t-J-U models
Voo, Khee-Kyun
2015-09-01
The ground states of bilayered and extended t-J-U models are investigated with renormalized mean field theory. The trial wave functions are Gutzwiller projected Hartree-Fock states, and the site double occupancies are variational parameters. It is found that a spontaneous interlayer phase separation (PS) may arise in bilayers. In electron-hole doping asymmetric systems, the propensity for PS is stronger in electron doped bands. Via a PS, superconductivity can survive to lower doping densities, and antiferromagnetism in electron doped systems may survive to higher doping densities. The result is related to the superconducting cuprates.
Metal-Insulator Transition in the Hubbard Model: Correlations and Spiral Magnetic Structures
Timirgazin, Marat A.; Igoshev, Petr A.; Arzhnikov, Anatoly K.; Irkhin, Valentin Yu.
2016-12-01
The metal-insulator transition (MIT) for the square, simple cubic, and body-centered cubic lattices is investigated within the t-t^' Hubbard model at half-filling by using both the generalized for the case of spiral order Hartree-Fock approximation (HFA) and Kotliar-Ruckenstein slave-boson approach. It turns out that the magnetic scenario of MIT becomes superior over the non-magnetic one. The electron correlations lead to some suppression of the spiral phases in comparison with HFA. We found the presence of a metallic antiferromagnetic (spiral) phase in the case of three-dimensional lattices.
Electronic isotope shift factors for the Cu $4s \\; ^2S_{1/2} - 4p \\; ^2P^o_{3/2}$ line
Carette, Thomas
2016-01-01
State-of-the-art relativistic multiconfiguration Dirac-Hartree-Fock calculations have been performed to evaluate the electronic field and mass isotope shift factors of the Cu~I resonance line at $\\lambda = 324.8$~nm. A linear correlation between the mass factors and the transition energy is found for elaborate correlation models, allowing extrapolation to the observed frequency limit. The relativistic corrections to the recoil operator reduces the transition mass factor by 5~\\%.
Newtonian and General Relativistic Models of Spherical Shells
Vogt, D
2009-01-01
A family of spherical shells with varying thickness is derived by using a simple Newtonian potential-density pair. Then, a particular isotropic form of a metric in spherical coordinates is used to construct a General Relativistic version of the Newtonian family of shells. The matter of these relativistic shells presents equal azimuthal and polar pressures, while the radial pressure is a constant times the tangential pressure. We also make a first study of stability of both the Newtonian and relativistic families of shells.
Nuclear rho transparencies in a relativistic Glauber model
Cosyn, Wim
2013-01-01
[Background] The recent Jefferson Lab data for the nuclear transparency in $\\rho^ {0}$ electroproduction have the potential to settle the scale for the onset of color transparency (CT) in vector meson production. [Purpose] To compare the data to calculations in a relativistic and quantum-mechanical Glauber model and to investigate whether they are in accordance with results including color transparency given that the computation of $\\rho$-nucleus attenuations is subject to some uncertainties. [Method] We compute the nuclear transparencies in a multiple-scattering Glauber model and account for effects stemming from color transparency, from $\\rho$-meson decay, and from short-range correlations (SRC) in the final-state interactions (FSI). [Results] The robustness of the model is tested by comparing the mass dependence and the hard-scale dependence of the $A(e,e'p)$ nuclear transparencies with the data. The hard-scale dependence of the $(e,e' \\rho ^ {0})$ nuclear transparencies for $^ {12}$C and $^ {56}$Fe are on...
Solving the U(2)L X U(2)R symmetric Nambu--Jona-Lasinio model in 1+1 dimensions
Thies, Michael
2016-01-01
A less well known variant of the Nambu--Jona-Lasinio model with Nc colors and U(2)L X U(2)R chiral symmetry is studied in 1+1 dimensions. Using semi-classical methods appropriate for the large Nc limit, we determine the vacuum manifold, the meson spectrum, massless and massive multi-fermion bound states and the phase diagram as a function of temperature, chemical potential and isospin chemical potential. An important tool to understand soliton dynamics is the generalization of the time-dependent Hartree-Fock approach to two flavors along the lines recently developed by Takahashi in the context of unconventional fermionic superfluids and superconductors.
Wien Fireball Model of Relativistic Outflows in Active Galactic Nuclei
岩本, 静男; イワモト, シズオ
2003-01-01
We study steady and spherically symmetric outflows of pure electron-positron pair plasma as a possible acceleration mechanism of relativistic jets up to the bulk Lorentz factor of greater than 10. These outflows are initiated by the ``Wien fireball'', which is optically thick to Compton scattering but thin to absorption and in a Wien equilibrium state between pairs and photons at a relativistic temperature.
Non-Relativistic Anti-Snyder Model and Some Applications
Ching, Chee Leong; Ng, Wei Khim
2016-01-01
We examine the (2+1)-dimensional Dirac equation in a homogeneous magnetic field under the non-relativistic anti-Snyder model which is relevant to deformed special relativity (DSR) since it exhibits an intrinsic upper bound of the momentum of free particles. After setting up the formalism, exact eigen solutions are derived in momentum space representation and they are expressed in terms of finite orthogonal Romanovski polynomials. There is a finite maximum number of allowable bound states due to the orthogonality of the polynomials and the maximum energy is truncated at the maximum n. Similar to the minimal length case, the degeneracy of the Dirac-Landau levels in anti- Snyder model are modified and there are states that do not exist in the ordinary quantum mechanics limit. By taking zero mass limit, we explore the motion of effective zero mass charged Fermions in Graphene like material and obtained a maximum bound of deformed parameter. Furthermore, we consider the modified energy dispersion relations and its...
A relativistic model for neutrino pion production from nuclei in the resonance region
Praet, C; Jachowicz, N; Ryckebusch, J
2007-01-01
We present a relativistic model for electroweak pion production from nuclei, focusing on the $\\Delta$ and the second resonance region. Bound states are derived in the Hartree approximation to the $\\sigma-\\omega$ Walecka model. Final-state interactions of the outgoing pion and nucleon are described in a factorized way by means of a relativistic extension of the Glauber model. Our formalism allows a detailed study of neutrino pion production through $Q^2$, $W$, energy, angle and out-of-plane distributions.
A relativistic model of electron cyclotron current drive efficiency in tokamak plasmas
Lin-Liu Y.R.; Hu Y.J.; Hu Y.M.
2012-01-01
A fully relativistic model of electron cyclotron current drive (ECCD) efficiency based on the adjoint function techniques is considered. Numerical calculations of the current drive efficiency in a tokamak by using the variational approach are performed. A fully relativistic extension of the variational principle with the modified basis functions for the Spitzer function with momentum conservation in the electron-electron collision is described in general tokamak geometry. The model developed ...
Relativistic Effects in a QCD Inspired quark model and the necessity of a short distance scale
Pathak, Krishna Kingkar
2010-01-01
We study the masses and decay constants of heavy light flavoured mesons in a QCD Inspired Quark model. We modify the relativistic correction procedure by introducing a short distance scale r0 in analogy with relativistic Hydrogen atom and estimate the values of masses and decay constants of heavy-light mesons. Necessity of a short distance scale r0 \\leq 10-3 - 10-5 fm in the model is indicated. Keywords: heavy- light mesons, masses, decay constants
De Sanctis, M; Santopinto, E; Vassallo, A
2015-01-01
We briefly describe our relativistic quark-diquark model, developed within the framework of point form dynamics, which is the relativistic extension of the interacting quark-diquark model. In order to do that we have to show the main properties and quantum numbers of the effective degree of freedom of constituent diquark. Our results for the nonstrange baryon spectrum and for the nucleon electromagnetic form factors are discussed.
A reduced model for relativistic electron beam transport in solids and dense plasmas
Touati, M.; Feugeas, J.-L.; Nicolaï, Ph; Santos, J. J.; Gremillet, L.; Tikhonchuk, V. T.
2014-07-01
A hybrid reduced model for relativistic electron beam transport based on the angular moments of the relativistic kinetic equation with a special closure is presented. It takes into account collective effects with the self-generated electromagnetic fields as well as collisional effects with the slowing down of the relativistic electrons by plasmons, bound and free electrons and their angular scattering on both ions and electrons. This model allows for fast computations of relativistic electron beam transport while describing their energy distribution evolution. Despite the loss of information concerning the angular distribution of the electron beam, the model reproduces analytical estimates in the academic case of a monodirectional and monoenergetic electron beam propagating through a warm and dense plasma and hybrid particle-in-cell simulation results in a realistic laser-generated electron beam transport case.
Relativistic feedback models of terrestrial gamma-ray flashes and gamma-ray glows
Dwyer, J. R.
2015-12-01
Relativistic feedback discharges, also known as dark lightning, are capable of explaining many of the observed properties of terrestrial gamma-ray flashes (TGFs) and gamma-ray glows, both created within thunderstorms. During relativistic feedback discharges, the generation of energetic electrons is self-sustained via the production of backward propagating positrons and back-scattered x-rays, resulting in very larges fluxes of energetic radiation. In addition, ionization produces large electric currents that generate LF/VLF radio emissions and eventually discharge the electric field, terminating the gamma-ray production. In this presentation, new relativistic feedback model results will be presented and compared to recent observations.
Non relativistic limit of integrable QFT and Lieb-Liniger models
Bastianello, Alvise; De Luca, Andrea; Mussardo, Giuseppe
2016-12-01
In this paper we study a suitable limit of integrable QFT with the aim to identify continuous non-relativistic integrable models with local interactions. This limit amounts to sending to infinity the speed of light c but simultaneously adjusting the coupling constant g of the quantum field theories in such a way to keep finite the energies of the various excitations. The QFT considered here are Toda field theories and the O(N) non-linear sigma model. In both cases the resulting non-relativistic integrable models consist only of Lieb-Liniger models, which are fully decoupled for the Toda theories while symmetrically coupled for the O(N) model. These examples provide explicit evidence of the universality and ubiquity of the Lieb-Liniger models and, at the same time, suggest that these models may exhaust the list of possible non-relativistic integrable theories of bosonic particles with local interactions.
Non Relativistic Limit of Integrable QFT and Lieb-Liniger Models
Bastianello, Alvise; Mussardo, Giuseppe
2016-01-01
In this paper we study a suitable limit of integrable QFT with the aim to identify non-relativistic integrable models with local interactions. This limit amounts to sending to infinity the speed of light c but simultaneously adjusting the coupling constant g of the quantum field theories in such a way to keep finite the energies of the various excitations. The QFT considered here are Toda Field Theories and the O(N) non-linear sigma model. In both cases the resulting non-relativistic integrable models consist only of Lieb-Liniger models, which are fully decoupled for the Toda theories while symmetrically coupled for the O(N) model. These examples provide explicit evidence of the universality and ubiquity of the Lieb-Liniger models and, at the same time, suggest that these models may exhaust the list of possible non-relativistic integrable theories of bosonic particles with local interactions.
Triaxial nuclear models and the outer crust of nonaccreting cold neutron stars
Guo, L; Schaffner-Bielich, J; Maruhn, J A; Guo, Lu
2007-01-01
The properties and composition of the outer crust of nonaccreting cold neutron stars are studied by applying the model of Baym, Pethick and Sutherland, which was extended by the higher order corrections for the atomic binding, screening, exchange and zero-point energies, and taking into account for the first time triaxial deformations of nuclei. Experimental data of the atomic mass table from Audi, Wapstra and Thibault of 2003 are used together with two different theoretical nuclear models: the SLy6 parametrization for a Skyrme-Hartree-Fock model with BCS pairing and the parametrization D1S for a Hartree-Fock-Bogolyubov calculation with a finite-range Gogny interaction. The nuclear masses in both theoretical models were calculated under consideration of 3D triaxial deformations. The two models are compared concerning their neutron drip line, magic neutron numbers and the sequence of nuclei up to the neutron drip in the outer crust of nonaccreting cold neutron stars, with special emphasis on the effect of tria...
Nerlo-Pomorska, B; Kleban, M
2003-01-01
The modern version of the liquid-drop model (LSD) is compared with the macroscopic part of the binding energy evaluated within the Hartree-Fock- Bogoliubov procedure with the Gogny force and the relativistic mean field theory. The parameters of a liquid-drop like mass formula which approximate on the average the self-consistent results are compared with other models. The limits of nuclear stability predicted by these models are discussed.
Special-relativistic model flows of viscous fluid
Rogava, A D
1996-01-01
Two, the most simple cases of special-relativistic flows of a viscous, incompressible fluid are considered: plane Couette flow and plane Poiseuille flow. Considering only the regular motion of the fluid we found the distribution of velocity in the fluid (velocity profiles) and the friction force, acting on immovable wall. The results are expressed through simple analytical functions for the Couette flow, while for the Poiseiulle flow they are expressed by higher transcendental functions (Jacobi's elliptic functions).
Relativistic coupled-cluster calculations of transition properties in highly charged inert-gas ions
Nandy, D. K.
2016-11-01
We have carried out an extensive investigation of various spectroscopic properties of highly charged inert-gas ions using a relativistic coupled-cluster method through a one-electron detachment procedure. In particular, we have calculated the atomic states 2 s22 p53/2 2P, 2 s22 p51/2 2P, and 2 s 2 p61/2 2S in F-like inert-gas ions; 3 s23 p53/2 2P, 3 s23 p51/2 2P, and 3 s 3 p61/2 2S states in Cl-like Kr, Xe, and Rn; and 4 s24 p53/2 2P, 4 s24 p51/2 2P, and 4 s 4 p61/2 2S states in Br-like Xe and Rn. Starting from a single-reference Dirac-Hartree-Fock wave function, we construct our exact atomic states by including the dynamic correlation effects in an all-order perturbative fashion. Employing this method, we estimate the ionization potential energies of three low-lying orbitals present in their respective closed-shell configurations. Since the considered highly charged inert-gas ions exhibit huge relativistic effects, we have taken into account the corrections due to Breit interaction as well as from the dominant quantum electrodynamic correction such as vacuum polarization and self-energy effects in these systems. Using our calculated relativistic atomic wave functions and energies, we accurately determine various transition properties such as wavelengths, line strengths, oscillator strengths, transition probabilities, and lifetimes of the excited states.
Modeling of modified electron-acoustic solitary waves in a relativistic degenerate plasma
Hossen, M. R.; Mamun, A. A. [Jahangirnagar University, Savar, Dhaka (Bangladesh)
2014-12-15
The modeling of a theoretical and numerical study on the nonlinear propagation of modified electron-acoustic (mEA) solitary waves has been carried out in an unmagnetized, collisionless, relativistic, degenerate quantum plasma (containing non-relativistic degenerate inertial cold electrons, both non-relativistic and ultra-relativistic degenerate hot electron and inertial positron fluids, and positively-charged static ions). A reductive perturbation technique is used to derive the planar and the nonplanar Korteweg-de Vries (K-dV) equations, which admit a localized wave solution for the solitary profile. The solitary wave's characteristics are found to have been influenced significantly for the non-relativistic and the ultra-relativistic limits. The mEA solitary waves are also found to have been significantly modified due to the effects of the degenerate pressure and the number densities of this dense plasma's constituents. The properties of the planar K-dV solitary wave are quite different from those of the nonplanar K-dV solitary wave. The relevance of our results to astrophysical objects (like white dwarfs and neutron stars), which are of scientific interest, is briefly mentioned.
Maxwell-Chern-Simons Models: Their Symmetries, Exact Solutions and Non-relativistic Limits
J. Niederle
2010-01-01
Full Text Available Two Maxwell-Chern-Simons (MCS models in the (1 + 3-dimensional space-space are discussed and families of their exact solutions are found. In contrast to the Carroll-Field-Jackiw (CFE model [2] these systems are relativistically invariant and include the CFJ model as a particular sector.Using the InNonNu-Wigner contraction a Galilei-invariant non-relativistic limit of the systems is found, which makes possible to find a Galilean formulation of the CFJ model.
Kaur, Rajnish; Shehla,; Kumar, Anil; Puri, Sanjiv, E-mail: sanjivpurichd@yahoo.com [Department of Basic and Applied Sciences, Punjabi University, Patiala, Punjab, India-147002 (India)
2015-08-28
The X-ray production cross sections for the M{sub k} (k= ξ, δ, α, β, ζ, γ, m{sub 1}, m{sub 2}) groups of X-rays have been evaluated at incident photon energies across the M{sub i} (i =1-5) edges of {sub 90}Th using the relativistic Hartree-Fock-Slater model based photoionisation cross sections and recently reported values of the M-shell X-ray emission rates, fluorescence and Coster Kronig yields. Further, the energies of the prominent (M{sub i}-S{sub j}) (S{sub j}=N{sub j}, O{sub j} and i =1-3, j =1-7) resonant Raman scattered (RRS) peaks at different incident photon energies have also been evaluated using the neutral-atom electron binding energies (E{sub sj}) based on the relaxed orbital relativistic Hartree-Fock-Slater model.
X-ray production cross sections at incident photon energies across the Mi (i=1-5) edges of 90Th
Kaur, Rajnish; Shehla, Kumar, Anil; Puri, Sanjiv
2015-08-01
The X-ray production cross sections for the Mk (k= ξ, δ, α, β, ζ, γ, m1, m2) groups of X-rays have been evaluated at incident photon energies across the Mi (i =1-5) edges of 90Th using the relativistic Hartree-Fock-Slater model based photoionisation cross sections and recently reported values of the M-shell X-ray emission rates, fluorescence and Coster Kronig yields. Further, the energies of the prominent (Mi-Sj) (Sj=Nj, Oj and i =1-3, j =1-7) resonant Raman scattered (RRS) peaks at different incident photon energies have also been evaluated using the neutral-atom electron binding energies (Esj) based on the relaxed orbital relativistic Hartree-Fock-Slater model.
VISSER, O; VISSCHER, L; AERTS, PJC; NIEUWPOORT, WC
1992-01-01
We present results of all-electron molecular relativistic (Hartree-Fock-Dirac) and nonrelativistic (Hartree-Fock) calculations followed by a complete open shell configuration interaction (COSCI) calculation on an EuO6(9-) cluster in a Ba2GdNbO6 crystal. The results include the calculated energies of
VISSER, O; VISSCHER, L; AERTS, PJC; NIEUWPOORT, WC
1992-01-01
We present results of all-electron molecular relativistic (Hartree-Fock-Dirac) and nonrelativistic (Hartree-Fock) calculations followed by a complete open shell configuration interaction (COSCI) calculation on an EuO6(9-) cluster in a Ba2GdNbO6 crystal. The results include the calculated energies of
Independent particle model of spontaneous symmetry breaking in planar π-electron systems
Thiamová, G.; Paldus, J.
2008-03-01
The singlet stability of symmetry adapted (SA), restricted Hartree-Fock (RHF) solutions, and the implied symmetry breaking for several planar, π-electron systems, is investigated using the semiempirical Pariser-Parr-Pople Hamiltonian in the whole range of the coupling constant. We focus here on highly symmetric cyclic polyenes C10H10 and C14H14 and their various distorted analogues of lower symmetry, in particular on the perimeter models of naphthalene and anthracene (p-naphthalene and p-anthracene) modeling the so-called [n]-annulenes. Relying on earlier results for general systems with conjugated double-bonds, we explore the character and properties of both the SA and broken-symmetry (BS) RHF solutions for these systems and relate their behavior to those of highly symmetric cyclic polyenes and corresponding polyacenes. In this way we are able to provide a better understanding of the spontaneous symmetry breaking in these systems at the Hartree-Fock level of approximation.
Relativistic Brownian motion: from a microscopic binary collision model to the Langevin equation.
Dunkel, Jörn; Hänggi, Peter
2006-11-01
The Langevin equation (LE) for the one-dimensional relativistic Brownian motion is derived from a microscopic collision model. The model assumes that a heavy pointlike Brownian particle interacts with the lighter heat bath particles via elastic hard-core collisions. First, the commonly known, nonrelativistic LE is deduced from this model, by taking into account the nonrelativistic conservation laws for momentum and kinetic energy. Subsequently, this procedure is generalized to the relativistic case. There, it is found that the relativistic stochastic force is still delta correlated (white noise) but no longer corresponds to a Gaussian white noise process. Explicit results for the friction and momentum-space diffusion coefficients are presented and discussed.
Core-collapse supernova matter: light clusters, pasta phase and phase transitions
Pais, Helena; Newton, William G; Stone, Jirina R
2015-01-01
The pasta phase in core-collapse supernova matter (finite temperatures and fixed proton fractions) is studied within relativistic mean field models. Two different calculations are used for comparison, the Thomas-Fermi (TF) and the Coexisting Phases (CP) approximations. The effects of including light clusters in nuclear matter and the densities at which the transitions between pasta configurations and to uniform matter occur are also investigated. Finally, a comparison with a finite temperature Skyrme-Hartree-Fock calculation is drawn.
Beyond the thermal model in relativistic heavy-ion collisions
Wolschin, Georg
2016-01-01
Deviations from thermal distribution functions of produced particles in relativistic heavy-ion collisions are discussed as indicators for nonequilibrium processes. The focus is on rapidity distributions of produced charged hadrons as functions of collision energy and centrality which are used to infer the fraction of produced particles from a central fireball as compared to the one from the fragmentation sources that are out of equilibrium with the rest of the system. Overall thermal equilibrium would only be reached for large times t -> infinity.
A finite Zitterbewegung model for relativistic quantum mechanics
Noyes, H.P.
1990-02-19
Starting from steps of length h/mc and time intervals h/mc{sup 2}, which imply a quasi-local Zitterbewegung with velocity steps {plus minus}c, we employ discrimination between bit-strings of finite length to construct a necessary 3+1 dimensional event-space for relativistic quantum mechanics. By using the combinatorial hierarchy to label the strings, we provide a successful start on constructing the coupling constants and mass ratios implied by the scheme. Agreement with experiments is surprisingly accurate. 22 refs., 1 fig.
Relativistic Modeling of Quark Stars with Tolman IV Type Potential
Malaver, Manuel
2015-01-01
In this paper, we studied the behavior of relativistic objects with anisotropic matter distribution considering Tolman IV form for the gravitational potential Z. The equation of state presents a quadratic relation between the energy density and the radial pressure. New exact solutions of the Einstein-Maxwell system are generated. A physical analysis of electromagnetic field indicates that is regular in the origin and well behaved. We show as the presence of an electrical field modifies the energy density, the radial pressure and the mass of the stellar object and generates a singular charge density.
Relativistic constituent model in sector of light mesons
Krutov, A F; Troitsky, V E
2016-01-01
We present a brief survey of some results on electroweak properties of composite systems that are obtained in the frameworks of our version of the instant form of relativistic quantum mechanics (RQM). Our approach describes well the $\\pi$- and the $\\rho$- mesons in wide range of momentum transfers $Q^{2}$. At large $Q^{2}$ the obtained pion form factor asymptotics coincides with that of QCD predictions. The method permits to perform analytic continuation of pion form factor to complex plane of momentum transfers that is in accordance with predictions of quantum field theory.
DONG Yu-Bing; FENG Qing-Guo
2002-01-01
Based on a relativistic quark model approach, the transition properties of the first nucleon resonance △(1232), and the coupling constants gπNN, g△πN are investigated. Tvo different vays to remove the center of mass motion are considered. The results of the relativistic approaches with and without center ofmass correction are compared with those of nonrelativistic constituent quark model. Moreover, pion meson cloud effect on these calculated observables is explicitly addressed. Better results are obtained by taking the pion meson cloud into account.
On the Theory of Resonances in Non-Relativistic QED and Related Models
Abou Salem, Walid K.; Faupin, Jeremy; Froehlich, Juerg;
We study the mathematical theory of quantum resonances in the standard model of non-relativistic QED and in Nelson's model. In particular, we estimate the survival probability of metastable states corresponding to quantum resonances and relate the resonances to poles of an analytic continuation...
Ramos, E.; Silva-Valencia, J.; Franco, R.; Siqueira, E. C.; Figueira, M. S.
2015-11-01
We study the spin-current Seebeck effect through an immersed gate defined quantum dot, employing the U-finite atomic method for the single impurity Anderson model. Our description qualitatively confirms some of the results obtained by an earlier Hartree-Fock work, but as our calculation includes the Kondo effect, some new features will appear in the spin-current Seebeck effect S, which as a function of the gate voltage present an oscillatory shape. At intermediate temperatures, our results show a three zero structure and at low temperatures, our results are governed by the emergence of the Kondo peak in the transmittance, which defines the behavior of the shape of the S coefficient as a function of the parameters of the model. The oscillatory behavior obtained by the Hartree-Fock approximation reproduces the shape obtained by us in a non-interacting system (U=0). The S sign is sensitive to different polarization of the quantum dot, and as a consequence the device could be employed to experimentally detect the polarization states of the system. Our results also confirm that the large increase of S upon increasing U, obtained by the mean field approximation, is correct only for low temperatures. We also discuss the role of the Kondo peak in defining the behavior of the spin thermopower at low temperatures.
Thermodynamics and phase transition of the O(N) model from the two-loop Phi-derivable approximation
Markó, Gergely; Szép, Zsolt
2013-01-01
We discuss the thermodynamics of the O(N) model across the corresponding phase transition using the two-loop Phi-derivable approximation of the effective potential and compare our results to those obtained in the literature within the Hartree-Fock approximation. In particular, we find that in the chiral limit the transition is of the second order, whereas it was found to be of the first order in the Hartree-Fock case. These features are manifest at the level of the thermodynamical observables. We also compute the thermal sigma and pion masses from the curvature of the effective potential. In the chiral limit, this guarantees that the Goldstone theorem is obeyed in the broken phase. A realistic parametrization of the model in the N=4 case, based on the vacuum values of the curvature masses, shows that a sigma mass of around 450 MeV can be obtained. The equations are renormalized after extending our previous results for the N=1 case by means of the general procedure described in [J. Berges et al., Annals Phys. ...
Relativistic model for the nonmesonic weak decay of single-lambda hypernuclei
Fontoura, C E; Galeão, A P; De Conti, C; Krein, G
2015-01-01
Having in mind its future extension for theoretical investigations related to charmed nuclei, we develop a relativistic formalism for the nonmesonic weak decay of single-$\\Lambda$ hypernuclei in the framework of the independent-particle shell model and with the dynamics represented by the $(\\pi,K)$ one-meson-exchange model. Numerical results for the one-nucleon-induced transition rates of ${}^{12}_{\\Lambda}\\textrm{C}$ are presented and compared with those obtained in the analogous nonrelativistic calculation. There is satisfactory agreement between the two approaches, and the most noteworthy difference is that the ratio $\\Gamma_{n}/\\Gamma_{p}$ is appreciably higher and closer to the experimental value in the relativistic calculation. Large discrepancies between ours and previous relativistic calculations are found, for which we do not encounter any fully satisfactory explanation. The most recent experimental data is well reproduced by our results. In summary, we have achieved our purpose to develop a reliable...
Modelling general relativistic perfect fluids in field theoretic language
Mitskievich, N V
1999-01-01
Skew-symmetric massless fields, their potentials being $r$-forms, are close analogues of Maxwell's field (though the non-linear cases also should be considered). We observe that only two of them ($r=$2 and 3) automatically yield stress-energy tensors characteristic to normal perfect fluids. It is shown that they naturally describe both non-rotating ($r=2$) and rotating (then a combination of $r=2$ and $r=3$ fields is indispensable) general relativistic perfect fluids possessing every type of equations of state. Meanwile, a free $r=3$ field is completely equivalent to appearance of the cosmological term in Einstein's equations. Sound waves represent perturbations propagating on the background of the $r=2$ field. Some exotic properties of these two fields are outlined.
Differential Regularization of a Non-relativistic Anyon Model
Freedman, Daniel Z; Rius, N
1994-01-01
Differential regularization is applied to a field theory of a non-relativistic charged boson field $\\phi$ with $\\lambda (\\phi {}^{*} \\phi)^2$ self-interaction and coupling to a statistics-changing $U(1)$ Chern-Simons gauge field. Renormalized configuration-space amplitudes for all diagrams contributing to the $\\phi {}^{*} \\phi {}^{*} \\phi \\phi$ 4-point function, which is the only primitively divergent Green's function, are obtained up to 3-loop order. The renormalization group equations are explicitly checked, and the scheme dependence of the $\\beta$-function is investigated. If the renormalization scheme is fixed to agree with a previous 1-loop calculation, the 2- and 3-loop contributions to $\\beta(\\lambda,e)$ vanish, and $\\beta(\\lambda,e)$ itself vanishes when the ``self-dual'' condition relating $\\lambda$ to the gauge coupling $e$ is imposed.
Avancini, S.S.; Marinelli, J.R. [Universidade Federal de Santa Catarina Florianopolis, Depto de Fisica - CFM, Florianopolis (Brazil); Carlson, B.V. [Instituto Tecnologico de Aeronautica, Sao Jose dos Campos (Brazil)
2013-06-15
Relativistic models for finite nuclei contain spurious center-of-mass motion in most applications for the nuclear many-body problem, where the nuclear wave function is taken as a single Slater determinant within a space-fixed frame description. We use the Peierls-Yoccoz projection method, previously developed for relativistic approaches together with a reparametrization of the coupling constants that fits binding energies and charge radius and apply our results to calculate elastic electron scattering monopole charge form factors for light nuclei. (orig.)
Analytical model for relativistic corrections to the nuclear magnetic shielding constant in atoms
Romero, Rodolfo H. [Facultad de Ciencias Exactas, Universidad Nacional del Nordeste, Avenida Libertad 5500 (3400), Corrientes (Argentina)]. E-mail: rhromero@exa.unne.edu.ar; Gomez, Sergio S. [Facultad de Ciencias Exactas, Universidad Nacional del Nordeste, Avenida Libertad 5500 (3400), Corrientes (Argentina)
2006-04-24
We present a simple analytical model for calculating and rationalizing the main relativistic corrections to the nuclear magnetic shielding constant in atoms. It provides good estimates for those corrections and their trends, in reasonable agreement with accurate four-component calculations and perturbation methods. The origin of the effects in deep core atomic orbitals is manifestly shown.
Semileptonic decays of $\\Lambda_c$ baryons in the relativistic quark model
Faustov, R N
2016-01-01
Motivated by recent experimental progress in studying weak decays of the $\\Lambda_c$ baryon we investigate its semileptonic decays in the framework of the relativistic quark model based on the quasipotential approach and QCD. The form factors of the $\\Lambda_c\\to \\Lambda l\
B. Julia-Diaz, H. Kamano, T.-S. H. Lee, A. Matsuyama, T. Sato, N. Suzuki
2009-04-01
Within the relativistic quantum field theory, we analyze the differences between the $\\pi N$ reaction models constructed from using (1) three-dimensional reductions of Bethe-Salpeter Equation, (2) method of unitary transformation, and (3) time-ordered perturbation theory. Their relations with the approach based on the dispersion relations of S-matrix theory are dicusssed.
Larchenkova, T. I.; Lutovinov, A. A.; Lyskova, N. S.
2011-01-01
The images of relativistic jets from extragalactic sources produced by gravitational lensing by galaxies with different mass surface density distributions are modeled. In particular, the following models of the gravitational lens mass distribution are considered: a singular isothermal ellipsoid, an isothermal ellipsoid with a core, two- and three-component models with a galactic disk, halo, and bulge. The modeled images are compared both between themselves and with available observations. Dif...
Buchert, Thomas; Wiegand, Alexander
2013-01-01
Kinematical and dynamical properties of a generic inhomogeneous cosmological model, spatially averaged with respect to free-falling (generalized fundamental) observers, are investigated for the matter model `irrotational dust'. Paraphrasing a previous Newtonian investigation, we present a relativistic generalization of a backreaction model based on volume-averaging the `Relativistic Zel'dovich Approximation'. In this model we investigate the effect of `kinematical backreaction' on the evolution of cosmological parameters as they are defined in an averaged inhomogenous cosmology, and we show that the backreaction model interpolates between orthogonal symmetry properties by covering subcases of the plane-symmetric solution, the Lemaitre-Tolman-Bondi solution and the Szekeres solution. We so obtain a powerful model that lays the foundations for quantitatively addressing curvature inhomogeneities as they would be interpreted as `Dark Energy' or `Dark Matter' in a quasi-Newtonian cosmology. The present model, havi...
A generalized Jaynes-Cummings model: The relativistic parametric amplifier and a single trapped ion
Ojeda-Guillén, D., E-mail: dojedag@ipn.mx [Escuela Superior de Cómputo, Instituto Politécnico Nacional, Av. Juan de Dios Bátiz esq. Av. Miguel Othón de Mendizábal, Col. Lindavista, Delegación Gustavo A. Madero, C.P. 07738 Ciudad de México (Mexico); Mota, R. D. [Escuela Superior de Ingeniería Mecánica y Eléctrica, Unidad Culhuacán, Instituto Politécnico Nacional, Av. Santa Ana No. 1000, Col. San Francisco Culhuacán, Delegación Coyoacán, C.P. 04430 Ciudad de México (Mexico); Granados, V. D. [Escuela Superior de Física y Matemáticas, Instituto Politécnico Nacional, Ed. 9, Unidad Profesional Adolfo López Mateos, Delegación Gustavo A. Madero, C.P. 07738 Ciudad de México (Mexico)
2016-06-15
We introduce a generalization of the Jaynes-Cummings model and study some of its properties. We obtain the energy spectrum and eigenfunctions of this model by using the tilting transformation and the squeezed number states of the one-dimensional harmonic oscillator. As physical applications, we connect this new model to two important and novelty problems: the relativistic parametric amplifier and the quantum simulation of a single trapped ion.
Ellison, Donald C.; Warren, Donald C.; Bykov, Andrei M.
2016-03-01
We include a general form for the scattering mean free path, λmfp(p), in a nonlinear Monte Carlo model of relativistic shock formation and Fermi acceleration. Particle-in-cell simulations, as well as analytic work, suggest that relativistic shocks tend to produce short-scale, self-generated magnetic turbulence that leads to a scattering mean free path with a stronger momentum dependence than the λmfp ∝ p dependence for Bohm diffusion. In unmagnetized shocks, this turbulence is strong enough to dominate the background magnetic field so the shock can be treated as parallel regardless of the initial magnetic field orientation, making application to γ-ray bursts, pulsar winds, type Ibc supernovae, and extragalactic radio sources more straightforward and realistic. In addition to changing the scale of the shock precursor, we show that, when nonlinear effects from efficient Fermi acceleration are taken into account, the momentum dependence of λmfp(p) has an important influence on the efficiency of cosmic ray production as well as the accelerated particle spectral shape. These effects are absent in non-relativistic shocks and do not appear in relativistic shock models unless nonlinear effects are self-consistently described. We show, for limited examples, how the changes in Fermi acceleration translate to changes in the intensity and spectral shape of γ-ray emission from proton-proton interactions and pion-decay radiation.
Champagne, Benoı̂t; Botek, Edith; Nakano, Masayoshi; Nitta, Tomoshige; Yamaguchi, Kizashi
2005-03-01
The basis set and electron correlation effects on the static polarizability (α) and second hyperpolarizability (γ) are investigated ab initio for two model open-shell π-conjugated systems, the C5H7 radical and the C6H8 radical cation in their doublet state. Basis set investigations evidence that the linear and nonlinear responses of the radical cation necessitate the use of a less extended basis set than its neutral analog. Indeed, double-zeta-type basis sets supplemented by a set of d polarization functions but no diffuse functions already provide accurate (hyper)polarizabilities for C6H8 whereas diffuse functions are compulsory for C5H7, in particular, p diffuse functions. In addition to the 6-31G*+pd basis set, basis sets resulting from removing not necessary diffuse functions from the augmented correlation consistent polarized valence double zeta basis set have been shown to provide (hyper)polarizability values of similar quality as more extended basis sets such as augmented correlation consistent polarized valence triple zeta and doubly augmented correlation consistent polarized valence double zeta. Using the selected atomic basis sets, the (hyper)polarizabilities of these two model compounds are calculated at different levels of approximation in order to assess the impact of including electron correlation. As a function of the method of calculation antiparallel and parallel variations have been demonstrated for α and γ of the two model compounds, respectively. For the polarizability, the unrestricted Hartree-Fock and unrestricted second-order Møller-Plesset methods bracket the reference value obtained at the unrestricted coupled cluster singles and doubles with a perturbative inclusion of the triples level whereas the projected unrestricted second-order Møller-Plesset results are in much closer agreement with the unrestricted coupled cluster singles and doubles with a perturbative inclusion of the triples values than the projected unrestricted Hartree-Fock
Relativistic heavy-atom effects on heavy-atom nuclear shieldings
Lantto, Perttu; Romero, Rodolfo H.; Gómez, Sergio S.; Aucar, Gustavo A.; Vaara, Juha
2006-11-01
The principal relativistic heavy-atom effects on the nuclear magnetic resonance (NMR) shielding tensor of the heavy atom itself (HAHA effects) are calculated using ab initio methods at the level of the Breit-Pauli Hamiltonian. This is the first systematic study of the main HAHA effects on nuclear shielding and chemical shift by perturbational relativistic approach. The dependence of the HAHA effects on the chemical environment of the heavy atom is investigated for the closed-shell X2+, X4+, XH2, and XH3- (X =Si-Pb) as well as X3+, XH3, and XF3 (X =P-Bi) systems. Fully relativistic Dirac-Hartree-Fock calculations are carried out for comparison. It is necessary in the Breit-Pauli approach to include the second-order magnetic-field-dependent spin-orbit (SO) shielding contribution as it is the larger SO term in XH3-, XH3, and XF3, and is equally large in XH2 as the conventional, third-order field-independent spin-orbit contribution. Considering the chemical shift, the third-order SO mechanism contributes two-thirds of the difference of ˜1500ppm between BiH3 and BiF3. The second-order SO mechanism and the numerically largest relativistic effect, which arises from the cross-term contribution of the Fermi contact hyperfine interaction and the relativistically modified spin-Zeeman interaction (FC/SZ-KE), are isotropic and practically independent of electron correlation effects as well as the chemical environment of the heavy atom. The third-order SO terms depend on these factors and contribute both to heavy-atom shielding anisotropy and NMR chemical shifts. While a qualitative picture of heavy-atom chemical shifts is already obtained at the nonrelativistic level of theory, reliable shifts may be expected after including the third-order SO contributions only, especially when calculations are carried out at correlated level. The FC/SZ-KE contribution to shielding is almost completely produced in the s orbitals of the heavy atom, with values diminishing with the principal
Spherical relativistic vacuum core models in a Λ-dominated era
Yousaf, Z.
2017-02-01
This paper is devoted to analyzing the effects of the cosmological constant in the evolution of exact analytical collapsing vacuum core celestial models. For this purpose, relativistic spherical geometry coupled with null expansion locally anisotropic matter distributions is considered. We have first developed a relation between tidal forces and structural variables. We then explored some viable spherical cosmological models by taking the expansion-free condition. Our first class of spherical models is obtained after constraining system matter content, while the second class is obtained by considering barotropic equation of state. We propose that our calculated solutions could be regarded as a relativistic toy model for those astronomical compact populations where vacuum core is expected to appear, like cosmological voids.
Finite Size Corrected Relativistic Mean-Field Model and QCD Critical End Point
Uddin, Saeed; Ahmad, Jan Shabir
2012-01-01
The effect of finite size of hadrons on the QCD phase diagram is analyzed using relativistic mean field model for the hadronic phase and the Bag model for the QGP phase. The corrections to the EOS for hadronic phase are incorporated in a thermodynamic consistent manner for Van der Waals like interaction. It is found that the effect of finite size of baryons is to shift CEP to higher chemical potential values.
PACIAE 2.0: An Updated Parton and Hadron Cascade Model (Program) for Relativistic Nuclear Collisions
SA; Ben-hao; ZHOU; Dai-mei; YAN; Yu-liang; LI; Xiao-mei; FENG; Sheng-qing; DONG; Bao-guo; CAI; Xu
2012-01-01
<正>We have updated the parton and hadron cascade model PACIAE for the relativistic nuclear collisions, from based on JETSET 6.4 and PYTHIA 5.7, and referred to as PACIAE 2.0. The main physics concerning the stages of the parton initiation, parton rescattering, hadronization, and hadron rescattering were discussed. The structures of the programs were briefly explained. In addition, some calculated examples were compared with the experimental data. It turns out that this model (program) works well.
N.N. Bogolubov (Jr.
2009-01-01
Full Text Available The work is devoted to the study of the Lagrangian and Hamiltonian properties of some relativistic electrodynamics models and is a continuation of our previous investigations. Based on the vacuum field theory approach, the Lagrangian and Hamiltonian reformulation of some classical electrodynamics models is devised. The Dirac type quantization procedure, based on the canonical Hamiltonian formulation, is developed. Within the approach proposed in the work a possibility of the combined description both of electrodynamics and gravity is analyzed.
Magnetic moments of heavy baryons in the relativistic three-quark model
Faessler, A; Ivanov, M A; Körner, J G; Lyubovitskij, V E; Nicmorus, D; Pumsa-ard, K; Faessler, Amand; Gutsche, Th.
2006-01-01
The magnetic moments of ground state single, double and triple heavy baryons containing charm or bottom quarks are calculated in a relativistic three-quark model, which, in the heavy quark limit, is consistent with Heavy Quark Effective Theory and Heavy Hadron Chiral Perturbation Theory. The internal quark structure of baryons is modeled by baryonic three-quark currents with a spin-flavor structure patterned according to standard covariant baryonic wave functions and currents used in QCD sum rule calculations.
Ways to constrain neutron star equation of state models using relativistic disc lines
Bhattacharyya, Sudip
2011-01-01
Relativistic spectral lines from the accretion disc of a neutron star low-mass X-ray binary can be modelled to infer the disc inner edge radius. A small value of this radius tentatively implies that the disc terminates either at the neutron star hard surface, or at the innermost stable circular orbit (ISCO). Therefore an inferred disc inner edge radius either provides the stellar radius, or can directly constrain stellar equation of state (EoS) models using the theoretically computed ISCO radius for the spacetime of a rapidly spinning neutron star. However, this procedure requires numerical computation of stellar and ISCO radii for various EoS models and neutron star configurations using an appropriate rapidly spinning stellar spacetime. We have fully general relativistically calculated about 16000 stable neutron star structures to explore and establish the above mentioned procedure, and to show that the Kerr spacetime is inadequate for this purpose. Our work systematically studies the methods to constrain Eo...
Donmez, Orhan
We present a general procedure to solve the General Relativistic Hydrodynamical (GRH) equations with Adaptive-Mesh Refinement (AMR) and model of an accretion disk around a black hole. To do this, the GRH equations are written in a conservative form to exploit their hyperbolic character. The numerical solutions of the general relativistic hydrodynamic equations is done by High Resolution Shock Capturing schemes (HRSC), specifically designed to solve non-linear hyperbolic systems of conservation laws. These schemes depend on the characteristic information of the system. We use Marquina fluxes with MUSCL left and right states to solve GRH equations. First, we carry out different test problems with uniform and AMR grids on the special relativistic hydrodynamics equations to verify the second order convergence of the code in 1D, 2 D and 3D. Second, we solve the GRH equations and use the general relativistic test problems to compare the numerical solutions with analytic ones. In order to this, we couple the flux part of general relativistic hydrodynamic equation with a source part using Strang splitting. The coupling of the GRH equations is carried out in a treatment which gives second order accurate solutions in space and time. The test problems examined include shock tubes, geodesic flows, and circular motion of particle around the black hole. Finally, we apply this code to the accretion disk problems around the black hole using the Schwarzschild metric at the background of the computational domain. We find spiral shocks on the accretion disk. They are observationally expected results. We also examine the star-disk interaction near a massive black hole. We find that when stars are grounded down or a hole is punched on the accretion disk, they create shock waves which destroy the accretion disk.
Model of Quantum Computing in the Cloud: The Relativistic Vision Applied in Corporate Networks
Chau Sen Shia
2016-08-01
Full Text Available Cloud computing has is one of the subjects of interest to information technology professionals and to organizations when the subject covers financial economics and return on investment for companies. This work aims to present as a contribution proposing a model of quantum computing in the cloud using the relativistic physics concepts and foundations of quantum mechanics to propose a new vision in the use of virtualization environment in corporate networks. The model was based on simulation and testing of connection with providers in virtualization environments with Datacenters and implementing the basics of relativity and quantum mechanics in communication with networks of companies, to establish alliances and resource sharing between the organizations. The data were collected and then were performed calculations that demonstrate and identify connections and integrations that establish relations of cloud computing with the relativistic vision, in such a way that complement the approaches of physics and computing with the theories of the magnetic field and the propagation of light. The research is characterized as exploratory, because searches check physical connections with cloud computing, the network of companies and the adhesion of the proposed model. Were presented the relationship between the proposal and the practical application that makes it possible to describe the results of the main features, demonstrating the relativistic model integration with new technologies of virtualization of Datacenters, and optimize the resource with the propagation of light, electromagnetic waves, simultaneity, length contraction and time dilation.
The Brueckner-Hartree-Fock Equation of State for Nuclear Matter and Neutron Skin
Qing-Yang, Bu; Zeng-Hua, Li; Hans-Josef, Schulze
2016-03-01
Not Available Supported by the National Natural Science Foundation of China under Grant Nos 11075037 and 11475045, the Scientific Research Foundation for the Returned Overseas Chinese Scholars of the Ministry of Education of China, the Fundamental Research Funds for the Central Universities of China, the Shanghai Leading Academic Discipline Project under Grant No B107, and the ‘NewCompStar’, COST Action MP1304.
Hartree-Fock and density functional theory study of alpha-cyclodextrin conformers.
Jiménez, Verónica; Alderete, Joel B
2008-01-31
Herein, we report the geometry optimization of four conformers of alpha-cyclodextrin (alpha-CD) by means of PM3, HF/STO-3G, HF/3-21G, HF/6-31G(d), B3LYP/6-31G(d), and X3LYP/6-31G(d) calculations. The analysis of several geometrical parameters indicates that all conformers possess bond lengths, angles, and dihedrals that agree fairly well with the crystalline structure of alpha-CD. However, only three of them (1-3) resemble the polar character of CDs and show intramolecular hydrogen-bonding patterns that agree with experimental NMR data. Among them, conformer 3 appears to be the most stable species both in the gas phase and in solution; therefore, it is expected to be the most suitable representative structure for alpha-CD conformation. The purpose of selecting such a species is to identify an appropriate structure to be employed as a starting point for reliable computational studies on complexation phenomena. Our results indicate that the choice of a particular alpha-CD conformer should affect the results of ab initio computational studies on the inclusion complexation with this cyclodextrin since both the direction and the magnitude of the dipole moment depend strongly on the conformation of alpha-CD.
Hyper Raman spectra calculated in a time-dependent Hartree-Fock method
Mohammed, Abdelsalam; Ågren, Hans; Ringholm, Magnus; Thorvaldsen, Andreas J.; Ruud, Kenneth
2012-10-01
Hyper Raman scattering (HRS) of the benzonitrile (BN) and 1,3,5-trinitro-1,3,5-triazacyclohexane (RDX) molecules is studied by means of ab initio calculations. The computational procedure employs a recently developed methodology for the analytic calculations of frequency-dependent polarizability gradients of arbitrary order, including perturbation dependent basis sets. The result are compared to normal Raman scattering (NRS) and coherent anti-Stokes Raman scattering (CARS) that previously have been studied using the same technology. It is found that some suppressed or silent modes in CARS and NRS spectra are clearly seen in HRS, and that although under general excitation conditions the HRS intensities are much lower than for CARS and NRS, HRS provides complementary information useful for target identification.
Adaptive Multi-resolution 3D Hartree-Fock-Bogoliubov Solver for Nuclear Structure
Pei, Junchen; Harrison, Robert; Nazarewicz, Witold; Shi, Yue; Thornton, Scott
2014-01-01
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, they 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. To describe complex superfluid many-fermion systems, we introduce an adaptive pseudo-spectral method for solving self-consistent equations of nuclear density functional theory in three dimensions, without symmetry restrictions. The new adaptive mult...
Theoretical Studies on Two Possible Conformers of TNDAIW at Hartree-Fock Level
WU Yu-kai; OU Yu-xiang; LIU Zhi-guo; MENG Zheng; ,LIU Jin-quan; CHEN Bo-ren
2005-01-01
Tetranitrodiazidoacetylhexaazaisowurtzitane (TNDAIW) is a novel polyazapolycyclic caged polyazidonitramine explosive first synthesized in our laboratory. Two possible conformers of TNDAIW with Cs symmetry were fully optimized using the HF/6-31G(d) level of theory. TNDAIW with the optimized geometries probably exists, and is predicted to be more stable than epsilon-hexanitrohexaazoisowurtzitane (epsilon-CL-20) based on the lengths of N-N, C-C and C-N bonds. The impact and shock sensitivities are lower for the possible conformers of TNDAIW than those for epsilon-CL-20. TNDAIW with the optimized possible conformers is estimated to be a promising novel high energy density explosive.
Dupuis, M. (ed.)
1981-02-01
Twenty-seven papers are included in four sessions titled: generalized Fock operator methods, annihilation of single excitations methods, second-order MCSCF methods, and applications of MCHF methods. Separate abstracts were prepared for eight papers; one of the remaining had been previously abstracted. (DLC)
Finite nuclei in relativistic models with a light chiral scalar meson
Furnstahl, R. J.; Serot, Brian D.
1993-05-01
Relativistic chiral models with a light scalar meson appear to provide an economical marriage of successful relativistic mean-field theories and chiral symmetry. The scalar meson serves as both the chiral partner of the pion and the mediator of the intermediate-range nucleon-nucleon (NN) attraction. However, while some of these models can reproduce the empirical nuclear matter saturation point, they fail to reproduce observed properties of finite nuclei, such as spin-orbit splittings, shell structure, charge densities, and surface energetics. These deficiencies imply that this realization of chiral symmetry is incorrect. An alternative scenario, which features a heavy chiral scalar and dynamical generation of the NN attraction, is discussed.
Semileptonic decays of Λ{sub c} baryons in the relativistic quark model
Faustov, R.N.; Galkin, V.O. [Institute of Informatics in Education, FRC CSC RAS, Moscow (Russian Federation)
2016-11-15
Motivated by recent experimental progress in studying weak decays of the Λ{sub c} baryon we investigate its semileptonic decays in the framework of the relativistic quark model based on the quasipotential approach with the QCD-motivated potential. The form factors of the Λ{sub c} → Λlν{sub l} and Λ{sub c} → nlν{sub l} decays are calculated in the whole accessible kinematical region without extrapolations and additional model assumptions. Relativistic effects are systematically taken into account including transformations of baryon wave functions from the rest to moving reference frame and contributions of the intermediate negative-energy states. Baryon wave functions found in the previous mass spectrum calculations are used for the numerical evaluation. Comprehensive predictions for decay rates, asymmetries and polarization parameters are given. They agree well with available experimental data. (orig.)
Relativistic three-body quark model of light baryons based on hypercentral approach
Aslanzadeh, M.; Rajabi, A. A.
2015-05-01
In this paper, we have treated the light baryons as a relativistic three-body bound system. Inspired by lattice QCD calculations, we treated baryons as a spin-independent three-quark system within a relativistic three-quark model based on the three-particle Klein-Gordon equation. We presented the analytical solution of three-body Klein-Gordon equation with employing the constituent quark model based on a hypercentral approach through which two- and three-body forces are taken into account. Herewith the average energy values of the up, down and strange quarks containing multiplets are reproduced. To describe the hyperfine structure of the baryon, the splittings within the SU(6)-multiplets are produced by the generalized Gürsey Radicati mass formula. The considered SU(6)-invariant potential is popular "Coulomb-plus-linear" potential and the strange and non-strange baryons spectra are in general well reproduced.
Solovyev, I. V.; Mazurenko, V. V.; Katanin, A. A.
2015-12-01
conclusion is supported by unrestricted Hartree-Fock calculations for the same electron model, where in the case of Ba2IrO4 , already on the mean-field level, we were able to reproduce the experimentally observed magnetic ground state, while for Sr2IrO4 the main results are essentially the same as in the SE model.
A simple nonlocal model for exchange.
Janesko, Benjamin G
2009-12-21
This work presents a new nonlocal model for the exchange energy density. The model is obtained from the product of the Kohn-Sham one-particle density matrix used to construct exact [Hartree-Fock-like (HF)] exchange, and an approximate density matrix used to construct local spin-density approximation (LSDA) exchange. The proposed exchange energy density has useful formal properties, including correct spin and coordinate scaling and the correct uniform limit. It can readily be evaluated in finite basis sets, with a computational scaling intermediate between HF exchange and semilocal quantities such as the noninteracting kinetic energy density. Applications to representative systems indicate that its properties are typically intermediate between HF and LSDA exchange, and often similar to global hybrids of HF and LSDA exchange. The model is proposed as a novel "Rung 3.5" ingredient for constructing approximate exchange-correlation functionals.
Mueller, B; Marek, A
2012-01-01
We present the first two-dimensional general relativistic (GR) simulations of stellar core collapse and explosion with the CoCoNuT hydrodynamics code in combination with the VERTEX solver for energy-dependent, three-flavor neutrino transport, using the extended conformal flatness condition for approximating the spacetime metric and a ray-by-ray-plus ansatz to tackle the multi-dimensionality of the transport. For both of the investigated 11.2 and 15 solar mass progenitors we obtain successful, though seemingly marginal, neutrino-driven supernova explosions. This outcome and the time evolution of the models basically agree with results previously obtained with the PROMETHEUS hydro solver including an approximative treatment of relativistic effects by a modified Newtonian potential. However, GR models exhibit subtle differences in the neutrinospheric conditions compared to Newtonian and pseudo-Newtonian simulations. These differences lead to significantly higher luminosities and mean energies of the radiated ele...
On spherically symmetric singularity-free models in relativistic cosmology
Ramesh Tikekar
2000-10-01
The introduction of time dependence through a scale factor in a non-conformally ﬂat static cosmological model whose spacetime can be embedded in a ﬁve demensional ﬂat spacetime is shown to give rise to two spherical models of universe ﬁlled with perfect ﬂuid acompannied with radial heat ﬂux without any Big Bang type singularity. The ﬁrst model describes an ever existing universe which witnesses a transition from state of contraction to that of ever expansion. The second model represents a universe oscillating between two regular states.
Weakly nonlinear ion-acoustic excitations in a relativistic model for dense quantum plasma.
Behery, E E; Haas, F; Kourakis, I
2016-02-01
The dynamics of linear and nonlinear ionic-scale electrostatic excitations propagating in a magnetized relativistic quantum plasma is studied. A quantum-hydrodynamic model is adopted and degenerate statistics for the electrons is taken into account. The dispersion properties of linear ion acoustic waves are examined in detail. A modified characteristic charge screening length and "sound speed" are introduced, for relativistic quantum plasmas. By employing the reductive perturbation technique, a Zakharov-Kuznetzov-type equation is derived. Using the small-k expansion method, the stability profile of weakly nonlinear slightly supersonic electrostatic pulses is also discussed. The effect of electron degeneracy on the basic characteristics of electrostatic excitations is investigated. The entire analysis is valid in a three-dimensional as well as in two-dimensional geometry. A brief discussion of possible applications in laboratory and space plasmas is included.
Ellison, Donald C; Bykov, Andrei M
2015-01-01
We include a general form for the scattering mean free path in a nonlinear Monte Carlo model of relativistic shock formation and Fermi acceleration. Particle-in-cell (PIC) simulations, as well as analytic work, suggest that relativistic shocks tend to produce short-scale, self-generated magnetic turbulence that leads to a scattering mean free path (mfp) with a stronger momentum dependence than the mfp ~ p dependence for Bohm diffusion. In unmagnetized shocks, this turbulence is strong enough to dominate the background magnetic field so the shock can be treated as parallel regardless of the initial magnetic field orientation, making application to gamma-ray bursts (GRBs), pulsar winds, Type Ibc supernovae, and extra-galactic radio sources more straightforward and realistic. In addition to changing the scale of the shock precursor, we show that, when nonlinear effects from efficient Fermi acceleration are taken into account, the momentum dependence of the mfp has an important influence on the efficiency of cosm...
Deeply virtual Compton scattering in a relativistic quark model
Spitzenberg, T.
2007-09-15
This thesis is mainly concerned with a model calculation for generalized parton distributions (GPDs). We calculate vectorial- and axial GPDs for the N{yields}N and N{yields}{delta} transition in the framework of a light front quark model. This requires the elaboration of a connection between transition amplitudes and GPDs. We provide the first quark model calculations for N{yields}{delta} GPDs. The examination of transition amplitudes leads to various model independent consistency relations. These relations are not exactly obeyed by our model calculation since the use of the impulse approximation in the light front quark model leads to a violation of Poincare covariance. We explore the impact of this covariance breaking on the GPDs and form factors which we determine in our model calculation and find large effects. The reference frame dependence of our results which originates from the breaking of Poincare covariance can be eliminated by introducing spurious covariants. We extend this formalism in order to obtain frame independent results from our transition amplitudes. (orig.)
Relativistic jet models for two low-luminosity radio galaxies: evidence for backflow?
Laing, R A
2012-01-01
We show that asymmetries in total intensity and linear polarization between the radio jets and counter-jets in two lobed Fanaroff-Riley Class I (FR I) radio galaxies, B2 0206+35 (UGC 1651) and B2 0755+37 (NGC 2484), can be accounted for if these jets are intrinsically symmetrical, with decelerating relativistic outflows surrounded by mildly relativistic backflows. Our interpretation is motivated by sensitive, well-resolved Very Large Array imaging which shows that both jets in both sources have a two-component structure transverse to their axes. Close to the jet axis, a centrally-darkened counter-jet lies opposite a centrally-brightened jet, but both are surrounded by broader collimated emission that is brighter on the counter-jet side. We have adapted our previous models of FR I jets as relativistic outflows to include an added component of symmetric backflow. We find that the observed radio emission, after subtracting contributions from the extended lobes, is well described by models in which decelerating o...
Forecasting relativistic electron flux using dynamic multiple regression models
H.-L. Wei
2011-02-01
Full Text Available The forecast of high energy electron fluxes in the radiation belts is important because the exposure of modern spacecraft to high energy particles can result in significant damage to onboard systems. A comprehensive physical model of processes related to electron energisation that can be used for such a forecast has not yet been developed. In the present paper a systems identification approach is exploited to deduce a dynamic multiple regression model that can be used to predict the daily maximum of high energy electron fluxes at geosynchronous orbit from data. It is shown that the model developed provides reliable predictions.
Relativistic electromagnetic mass models in spherically symmetric spacetime
Maurya, S K; Ray, Saibal; Chatterjee, Vikram
2015-01-01
Under the static spherically symmetric Einstein-Maxwell spacetime of embedding class one we explore possibility of electromagnetic mass model where mass and other physical parameters have purely electromagnetic origin (Tiwari 1984, Gautreau 1985, Gron 1985). This work is in continuation of our earlier investigation (Maurya 2015a) where we developed an algorithm and found out three new solutions of electromagnetic mass models. In the present letter we consider different metric potentials $\
Relativistic modeling of compact stars for anisotropic matter distribution
Maurya, S.K. [University of Nizwa, Department of Mathematical and Physical Sciences, College of Arts and Science, Nizwa (Oman)
2017-05-15
In this paper we have solved Einstein's field equations of spherically symmetric spacetime for anisotropic matter distribution by assuming physically valid expressions of the metric function e{sup λ} and radial pressure (p{sub r}). Next we have discussed the physical properties of the model in details by taking the radial pressure p{sub r} equal to zero at the boundary of the star. The physical analysis of the star indicates that its model parameters such as density, redshift, radial pressure, transverse pressure and anisotropy are well behaved. Also we have obtained the mass and radius of our compact star which are 2.29M {sub CircleDot} and 11.02 km, respectively. It is observed that the model obtained here for compact stars is compatible with the mass and radius of the strange star PSR 1937 +21. (orig.)
Relativistic electromagnetic mass models in spherically symmetric spacetime
Maurya, S. K.; Gupta, Y. K.; Ray, Saibal; Chatterjee, Vikram
2016-10-01
Under the static spherically symmetric Einstein-Maxwell spacetime of embedding class one we explore possibility of constructing electromagnetic mass model where mass and other physical parameters have purely electromagnetic origin (Lorentz in Proc. Acad. Sci. Amst. 6, 1904). This work is in continuation of our earlier investigation of Maurya et al. (Eur. Phys. J. C 75:389, 2015a) where we developed an algorithm and found out three new solutions of electromagnetic mass model. In the present work we consider different metric potentials ν and λ and have analyzed them in a systematic way. It is observed that some of the previous solutions related to electromagnetic mass model are nothing but special cases of the presently obtained generalized solution set. We further verify the solution set and especially show that these are extremely applicable in the case of compact stars.
Relativistic quark model for the Omega- electromagnetic form factors
G. Ramalho, K. Tsushima, Franz Gross
2009-08-01
We compute the Omega- electromagnetic form factors and the decuplet baryon magnetic moments using a quark model application of the Covariant Spectator Theory. Our predictions for the Omega- electromagnetic form factors can be tested in the future by lattice QCD simulations at the physical strange quark mass.
A relativistic quark model for the Omega- electromagnetic form factors
Ramalho, G; Gross, Franz
2009-01-01
We compute the Omega- electromagnetic form factors and the decuplet baryon magnetic moments using a quark model application of the Covariant Spectator Theory. Our predictions for the Omega- electromagnetic form factors can be tested in the future by lattice QCD simulations at the physical strange quark mass.
Nakamura, Masanori
2014-01-01
We describe a new paradigm for understanding both relativistic motions and particle acceleration in the M87 jet: a magnetically dominated relativistic flow that naturally produces four relativistic magnetohydrodynamic (MHD) shocks (forward/reverse fast and slow modes). We apply this model to a set of optical super- and subluminal motions discovered by Biretta and coworkers with the {\\em Hubble Space Telescope} during 1994 -- 1998. The model concept consists of ejection of a {\\em single} relativistic Poynting jet, which possesses a coherent helical (poloidal + toroidal) magnetic component, at the remarkably flaring point HST-1. We are able to reproduce quantitatively proper motions of components seen in the {\\em optical} observations of HST-1 with the same model we used previously to describe similar features in radio VLBI observations in 2005 -- 2006. This indicates that the quad relativistic MHD shock model can be applied generally to recurring pairs of super/subluminal knots ejected from the upstream edge o...
Modeling the Emission from Turbulent Relativistic Jets in Active Galactic Nuclei
Victoria Calafut; Paul J. Wiita
2015-06-01
We present a numerical model developed to calculate observed fluxes of relativistic jets in active galactic nuclei. The observed flux of each turbulent eddy is dependent upon its variable Doppler boosting factor, computed as a function of the relativistic sum of the individual eddy and bulk jet velocities, and our viewing angle to the jet. The total observed flux is found by integrating the radiation from the eddies over the turbulent spectrum. We consider jets that contain turbulent eddies that have either standard Kolmogorov or recently derived relativistic turbulence spectra. We also account for the time delays in receiving the emission of the eddies due to their different simulated positions in the jet, as well as due to the varying beaming directions as they turn over. We examine these theoretical light curves and compute power spectral densities (PSDs) for a range of viewing angles, bulk velocities of the jet, and turbulent velocities. These PSD slopes depend significantly on the turbulent velocity, and are essentially independent of viewing angle and bulk velocity. The flux variations produced in the simulations for realistic values of the parameters tested are consistent with the types of variations observed in radio-loud AGN as, for example, recently measured with the Kepler satellite, as long as the turbulent velocities are not too high.
Octet baryon electromagnetic form factors in a relativistic quark model
Ramalho, G
2011-01-01
We study the octet baryon electromagnetic properties by applying the covariant spectator quark model, and provide covariant parametrization that can be used to study baryon electromagnetic reactions. While we use the lattice QCD data in the large pion mass regime (small pion cloud effects) to determine the parameters of the model in the valence quark sector, we use the nucleon physical and octet baryon magnetic moment data to parameterize the pion cloud contributions. The valence quark contributions for the octet baryon electromagnetic form factors are estimated by extrapolating the lattice parametrization in the large pion mass regime to the physical regime. As for the pion cloud contributions, we parameterize them in a covariant, phenomenological manner, combined with SU(3) symmetry. We also discuss the impact of the pion cloud effects on the octet baryon electromagnetic form factors and their radii.
Octet Baryon Electromagnetic Form Factors in a Relativistic Quark Model
Gilberto Ramalho, Kazuo Tsushima
2011-09-01
We study the octet baryon electromagnetic properties by applying the covariant spectator quark model, and provide covariant parametrization that can be used to study baryon electromagnetic reactions. While we use the lattice QCD data in the large pion mass regime (small pion cloud effects) to determine the parameters of the model in the valence quark sector, we use the nucleon physical and octet baryon magnetic moment data to parameterize the pion cloud contributions. The valence quark contributions for the octet baryon electromagnetic form factors are estimated by extrapolating the lattice parametrization in the large pion mass regime to the physical regime. As for the pion cloud contributions, we parameterize them in a covariant, phenomenological manner, combined with SU(3) symmetry. We also discuss the impact of the pion cloud effects on the octet baryon electromagnetic form factors and their radii.
A Euclidean bridge to the relativistic constituent quark model
Hobbs, T J; Miller, Gerald A
2016-01-01
${\\bf Background}$ Knowledge of nucleon structure is today ever more of a precision science, with heightened theoretical and experimental activity expected in coming years. At the same time, a persistent gap lingers between theoretical approaches grounded in Euclidean methods (e.g., lattice QCD, Dyson-Schwinger Equations [DSEs]) as opposed to traditional Minkowski field theories (such as light-front constituent quark models). ${\\bf Purpose}$ Seeking to bridge these complementary worldviews, we explore the potential of a Euclidean constituent quark model (ECQM). This formalism enables us to study the gluonic dressing of the quark-level axial-vector vertex, which we undertake as a test of the framework. ${\\bf Method}$ To access its indispensable elements with a minimum of inessential detail, we develop our ECQM using the simplified quark $+$ scalar diquark picture of the nucleon. We construct a hyperspherical formalism involving polynomial expansions of diquark propagators to marry our ECQM with the results of ...
Euclidean bridge to the relativistic constituent quark model
Hobbs, T. J.; Alberg, Mary; Miller, Gerald A.
2017-03-01
Background: Knowledge of nucleon structure is today ever more of a precision science, with heightened theoretical and experimental activity expected in coming years. At the same time, a persistent gap lingers between theoretical approaches grounded in Euclidean methods (e.g., lattice QCD, Dyson-Schwinger equations [DSEs]) as opposed to traditional Minkowski field theories (such as light-front constituent quark models). Purpose: Seeking to bridge these complementary world views, we explore the potential of a Euclidean constituent quark model (ECQM). This formalism enables us to study the gluonic dressing of the quark-level axial-vector vertex, which we undertake as a test of the framework. Method: To access its indispensable elements with a minimum of inessential detail, we develop our ECQM using the simplified quark + scalar diquark picture of the nucleon. We construct a hyperspherical formalism involving polynomial expansions of diquark propagators to marry our ECQM with the results of Bethe-Salpeter equation (BSE) analyses, and constrain model parameters by fitting electromagnetic form factor data. Results: From this formalism, we define and compute a new quantity—the Euclidean density function (EDF)—an object that characterizes the nucleon's various charge distributions as functions of the quark's Euclidean momentum. Applying this technology and incorporating information from BSE analyses, we find the quenched dressing effect on the proton's axial-singlet charge to be small in magnitude and consistent with zero, while use of recent determinations of unquenched BSEs results in a large suppression. Conclusions: The quark + scalar diquark ECQM is a step toward a realistic quark model in Euclidean space, and needs additional refinements. The substantial effect we obtain for the impact on the axial-singlet charge of the unquenched dressed vertex compared to the quenched demands further investigation.
General Relativistic Equilibrium Models of Magnetized Neutron Stars
Pili, A G; Del Zanna, L
2013-01-01
Magnetic fields play a crucial role in many astrophysical scenarios and, in particular, are of paramount importance in the emission mechanism and evolution of Neutron Stars (NSs). To understand the role of the magnetic field in compact objects it is important to obtain, as a first step, accurate equilibrium models for magnetized NSs. Using the conformally flat approximation we solve the Einstein's equations together with the GRMHD equations in the case of a static axisymmetryc NS taking into account different types of magnetic configuration. This allows us to investigate the effect of the magnetic field on global properties of NSs such as their deformation.
Critical rotation of general-relativistic polytropic models revisited
Geroyannis, V.; Karageorgopoulos, V.
2013-09-01
We develop a perturbation method for computing the critical rotational parameter as a function of the equatorial radius of a rigidly rotating polytropic model in the "post-Newtonia approximation" (PNA). We treat our models as "initial value problems" (IVP) of ordinary differential equations in the complex plane. The computations are carried out by the code dcrkf54.f95 (Geroyannis and Valvi 2012 [P1]; modified Runge-Kutta-Fehlberg code of fourth and fifth order for solving initial value problems in the complex plane). Such a complex-plane treatment removes the syndromes appearing in this particular family of IVPs (see e.g. P1, Sec. 3) and allows continuation of the numerical integrations beyond the surface of the star. Thus all the required values of the Lane-Emden function(s) in the post-Newtonian approximation are calculated by interpolation (so avoiding any extrapolation). An interesting point is that, in our computations, we take into account the complete correction due to the gravitational term, and this issue is a remarkable difference compared to the classical PNA. We solve the generalized density as a function of the equatorial radius and find the critical rotational parameter. Our computations are extended to certain other physical characteristics (like mass, angular momentum, rotational kinetic energy, etc). We find that our method yields results comparable with those of other reliable methods. REFERENCE: V.S. Geroyannis and F.N. Valvi 2012, International Journal of Modern Physics C, 23, No 5, 1250038:1-15.
Octet to decuplet electromagnetic transition in a relativistic quark model
Ramalho, G
2013-01-01
We study the octet to decuplet baryon electromagnetic transitions using the covariant spectator quark model, and predict the transition magnetic dipole form factors for those involving the strange baryons. Utilizing SU(3) symmetry, the valence quark contributions are supplemented by the pion cloud dressing based on the one estimated in the $\\gamma^\\ast N \\to \\Delta$ reaction. Although the valence quark contributions are dominant in general, the pion cloud effects turn out to be very important to describe the experimental data. We also show that, other mesons besides the pion in particular the kaon, may be relevant for some reactions such as $\\gamma^\\ast \\Sigma^+ \\to \\Sigma^{*+}$, based on our analysis for the radiative decay widths of the strange decuplet baryons.
Relativistic model of 2p-2h meson exchange currents in (anti)neutrino scattering
Simo, I Ruiz; Barbaro, M B; De Pace, A; Caballero, J A; Donnelly, T W
2016-01-01
We develop a model of relativistic, charged meson-exchange currents (MEC) for neutrino-nucleus interactions. The two-body current is the sum of seagull, pion-in-flight, pion-pole and $\\Delta$-pole operators. These operators are obtained from the weak pion-production amplitudes for the nucleon derived in the non-linear $\\sigma$-model together with weak excitation of the $\\Delta(1232)$ resonance and its subsequent decay into $N\\pi$. With these currents we compute the five 2p-2h response functions contributing to $(\
Electromagnetic properties of light and heavy baryons in the relativistic quark model
Nicmorus Marinescu, Diana
2007-06-14
One of the main challenges of nowadays low-energy physics remains the description of the internal structure of hadrons, strongly connected to the electromagnetic properties of matter. In this vein, the success of the relativistic quark model in the analysis of the hadron structure constitutes a solid motivation for the study carried out throughout this work. The relativistic quark model is extended to the investigation of static electromagnetic properties of both heavy and light baryons. The bare contributions to the magnetic moments of the single-, double- and triple-heavy baryons are calculated. Moreover, the relativistic quark model allows the study of the electromagnetic properties of the light baryon octet incorporating meson cloud contributions in a perturbative manner. The long disputed values of the multipole ratios E2/M1 and C2/M1 and the electromagnetic form factors of the N{yields}{delta}{gamma} transition are successfully reproduced. The relativistic quark model can be viewed as a quantum field theory approach based on a phenomenological Lagrangian coupling light and heavy baryons to their constituent quarks. In our approach the baryon is a composite object of three constituent quarks, at least in leading order. The effective interaction Lagrangian is written in terms of baryon and constituent quark fields. The effective action preserves Lorentz covariance and gauge invariance. The main ingredients of the model are already introduced at the level of the interaction Lagrangian: the three-quark baryon currents, the Gaussian distribution of the constituent quarks inside the baryon and the compositeness condition which sets an upper limit for the baryon-quark vertex. The S-matrix elements are expressed by a set of Feynman quark-diagrams. The model contains only few parameters, namely, the cut-off parameter of the Gaussian quark distribution and the free quark propagator, which are unambiguously determined from the best fit to the data. The heavy quark limit
Semileptonic decays of $\\Lambda_b$ baryons in the relativistic quark model
Faustov, R N
2016-01-01
Semileptonic $\\Lambda_b$ decays are investigated in the framework of the relativistic quark model based on the quasipotential approach and the quark-diquark picture of baryons. The decay form factors are expressed through the overlap integrals of the initial and final baryon wave functions. All calculations are done without employing nonrelativistic and heavy quark expansions. The momentum transfer dependence of the decay form factors is explicitly determined in the whole accessible kinematical range without any extrapolations or model assumptions. Both the heavy-to-heavy $\\Lambda_b\\to\\Lambda_c\\ell\
A model of global magnetic reconnection rate in relativistic collisionless plasmas
Liu, Yi-Hsin; Guo, Fan; Daughton, William; Li, Hui
2016-01-01
A model of global magnetic reconnection rate in relativistic collisionless plasmas is developed and validated by the fully kinetic simulation. Through considering the force balance at the upstream and downstream of the diffusion region, we show that the global rate is bounded by a value $\\sim 0.3$ even when the local rate goes up to $\\sim O(1)$ and the local inflow speed approaches the speed of light in strongly magnetized plasmas. The derived model is general and can be applied to magnetic reconnection under widely different circumstances.
A Euclidean bridge to the relativistic constituent quark model
Hobbs, Timothy; Alberg, Mary; Miller, Gerald
2017-01-01
We explore the potential of a Euclidean constituent quark model (ECQM) to bridge the lingering gap between Euclidean and Minkowski field theories in studies of nucleon structure. Specifically, we develop our ECQM using a simplified quark-scalar diquark picture of the nucleon as a first calculation. Our treatment in Euclidean space necessitates a hyperspherical formalism involving polynomial expansions of diquark propagators in order to marry our ECQM with results from Bethe-Salpeter Equation (BSE) analyses. From this framework, we define and compute a new quantity - a Euclidean density function (EDF) - an object that characterizes the nucleon's various charge distributions as functions of the quark's Euclidean momentum. Applying this technology and incorporating information from BSE analyses, we find the quenched dressing effect on the proton's axial-singlet charge to be small in magnitude and consistent with zero, while use of recent determinations of unquenched BSEs results in a large suppression. The substantial effect we obtain for the impact on the axial-singlet charge of the unquenched dressed vertex compared to the quenched demands further investigation. Work supported by DOE grant DE-FG02-97ER-41014 and NSF Grant No. 1516105.
The Bose-Hubbard model with squeezed dissipation
Quijandría, Fernando; Naether, Uta; Porras, Diego; José García-Ripoll, Juan; Zueco, David
2015-03-01
The stationary properties of the Bose-Hubbard model under squeezed dissipation are investigated. The dissipative model does not possess a U(1) symmetry but conserves parity. We find that =0 always holds, so no symmetry breaking occurs. Without the onsite repulsion, the linear case is known to be critical. At the critical point the system freezes to an EPR state with infinite two mode entanglement. We show here that the correlations are rapidly destroyed whenever the repulsion is switched on. As we increase the latter, the system approaches a thermal state with an effective temperature defined in terms of the squeezing parameter in the dissipators. We characterize this transition by means of a Gutzwiller ansatz and the Gaussian Hartree-Fock-Bogoliubov approximation.
Building relativistic mean field models for finite nuclei and neutron stars
Chen, Wei-Chia; Piekarewicz, J.
2014-10-01
Background: Theoretical approaches based on density functional theory provide the only tractable method to incorporate the wide range of densities and isospin asymmetries required to describe finite nuclei, infinite nuclear matter, and neutron stars. Purpose: A relativistic energy density functional (EDF) is developed to address the complexity of such diverse nuclear systems. Moreover, a statistical perspective is adopted to describe the information content of various physical observables. Methods: We implement the model optimization by minimizing a suitably constructed χ2 objective function using various properties of finite nuclei and neutron stars. The minimization is then supplemented by a covariance analysis that includes both uncertainty estimates and correlation coefficients. Results: A new model, "FSUGold2," is created that can well reproduce the ground-state properties of finite nuclei, their monopole response, and that accounts for the maximum neutron-star mass observed up to date. In particular, the model predicts both a stiff symmetry energy and a soft equation of state for symmetric nuclear matter, suggesting a fairly large neutron-skin thickness in Pb208 and a moderate value of the nuclear incompressibility. Conclusions: We conclude that without any meaningful constraint on the isovector sector, relativistic EDFs will continue to predict significantly large neutron skins. However, the calibration scheme adopted here is flexible enough to create models with different assumptions on various observables. Such a scheme—properly supplemented by a covariance analysis—provides a powerful tool to identify the critical measurements required to place meaningful constraints on theoretical models.
On the construction of a new solvable model and validity of many-body approximation methods
Zettili, Nouredine; Villars, Felix M. H.
1987-07-01
This work deals both with the construction of a new analytically solvable model and with the quantitative test of the time-dependent Hartree-Fock (TDHF) method. First, we construct a new analytically solvable model, which serves as a testing ground for the various many-body approximation methods. The construction is based on two vector operators that are the generators of a Lie algebra. The model consists of a one-dimensional system of two distinguishable sets of fermions interacting via a schematic two-body force. The model has a simple analytic energy spectrum. Second, we use this model to test the validity of the TDHF approximation. Exact eigenvalues are compared with the corresponding solutions of the TDHF method. The TDHF approximation is shown to be reasonably accurate in the description of the system's eigenstates.
On the construction of a new solvable model and validity of many-body approximation methods
Zettili, N.; Villars, F.M.H.
1987-07-20
This work deals both with the construction of a new analytically solvable model and with the quantitative test of the time-dependent Hartree-Fock (TDHF) method. First, we construct a new analytically solvable model, which serves as a testing ground for the various many-body approximation methods. The construction is based on two vector operators that are the generators of a Lie algebra. The model consists of a one-dimensional system of two distinguishable sets of fermions interacting via a schematic two-body force. The model has a simple analytic energy spectrum. Second, we use this model to test the validity of the TDHF approximation. Exact eigenvalues are compared with the corresponding solutions of the TDHF method. The TDHF approximation is shown to be reasonably accurate in the description of the system's eigenstates.
Larchenkova, T I; Lyskova, N S
2011-01-01
The images of relativistic jets from extragalactic sources produced by gravitational lensing by galaxies with different mass surface density distributions are modeled. In particular, the following models of the gravitational lens mass distribution are considered: a singular isothermal ellipsoid, an isothermal ellipsoid with a core, two- and three-component models with a galactic disk, halo, and bulge. The modeled images are compared both between themselves and with available observations. Different sets of parameters are shown to exist for the gravitationally lensed system B0218+357 in multicomponent models. These sets allow the observed geometry of the system and the intensity ratio of the compact core images to be obtained, but they lead to a significant variety in the Hubble constant determined from the modeling results.
Decay Constants and Distribution Amplitudes of B Meson in the Relativistic Potential Model
Sun, Hao-Kai
2016-01-01
In this work we study the decay constants of $B$ and $B_s$ mesons based on the wave function obtained in the relativistic potential model. Our results are in good agreement with experiment data which enables us to apply this method to the investigation of $B$-meson distribution amplitudes. A very compact form of the distribution amplitudes is obtained. We also investigate the one-loop QCD corrections to the purely leptonic decays of $B$ mesons. We find that, after subtracting the infrared divergence in the one-loop corrections using the factorization method, the QCD one-loop corrections to the leptonic decay amplitude will be zero.
Delta isobars in relativistic mean-field models with $\\sigma$-scaled hadron masses and couplings
Kolomeitsev, E E; Voskresensky, D N
2016-01-01
We extend the relativistic mean-field models with hadron masses and meson-baryon coupling constants dependent on the scalar $\\sigma$ field, studied previously to incorporate $\\Delta(1232)$ baryons. Available empirical information is analyzed to put constraints on the couplings of $\\Delta$s with meson fields. Conditions for the appearance of $\\Delta$s are studied. We demonstrate that with inclusion of the $\\Delta$s our equations of state continue to fulfill majority of known empirical constraints including the pressure-density constraint from heavy-ion collisions, the constraint on the maximum mass of the neutron stars, the direct Urca and the gravitational-baryon mass ratio constraints.
Pasta phases in neutron star studied with extended relativistic mean field models
Gupta, Neha
2013-01-01
To explain several properties of finite nuclei, infinite matter, and neutron stars in a unified way within the relativistic mean field models, it is important to extend them either with higher order couplings or with density-dependent couplings. These extensions are known to have strong impact in the high-density regime. Here we explore their role on the equation of state at densities lower than the saturation density of finite nuclei which govern the phase transitions associated with pasta structures in the crust of neutron stars.
Ground state heavy baryon production in a relativistic quark-diquark model
Nobary, M A Gomshi
2007-01-01
We use current-current interaction to calculate the fragmentation functions to describe the production of spin-1/2, spin-1/2$'$ and spin-3/2 baryons with massive constituents in a relativistic quark-diquark model. Our results are in their analytic forms and are applicable for singly, doubly and triply heavy baryons. We discuss the production of $\\Omega_{bbc}$, $\\Omega_{bcc}$ and $\\Omega_{ccc}$ baryons in some detail. The results are satisfactorily compared with those obtained for triply heavy baryons calculated in a perturbative regime within reasonable values of the parameters involved.
Shell-model-like Approach (SLAP) for the Nuclear Properties in Relativistic Mean field Theory
MENG Jie; GUO Jian-you; LIU Lang; ZHANG Shuang-quan
2006-01-01
A Shell-model-like approach suggested to treat the pairing correlations in relativistic mean field theory is introduced,in which the occupancies thus obtained have been iterated back into the densities.The formalism and numerical techniques are given in detail.As examples,the ground state properties and low-lying excited states for Ne isotopes are studied.The results thus obtained are compared with the data available.The binding energies,the odd-even staggering,as well as the tendency for the change of the shapes in Ne isotopes are correctly reproduced.
Dauser, T.; García, J.; Walton, , D. J.; Eikmann, W.; Kallman, T.; McClintock, J.; Wilms, J.
2016-05-01
Aims: The only relativistic reflection model that implements a parameter relating the intensity incident on an accretion disk to the observed intensity is relxill. The parameter used in earlier versions of this model, referred to as the reflection strength, is unsatisfactory; it has been superseded by a parameter that provides insight into the accretion geometry, namely the reflection fraction. The reflection fraction is defined as the ratio of the coronal intensity illuminating the disk to the coronal intensity that reaches the observer. Methods: The relxill model combines a general relativistic ray-tracing code and a photoionization code to compute the component of radiation reflected from an accretion that is illuminated by an external source. The reflection fraction is a particularly important parameter for relativistic models with well-defined geometry, such as the lamp post model, which is a focus of this paper. Results: Relativistic spectra are compared for three inclinations and for four values of the key parameter of the lamp post model, namely the height above the black hole of the illuminating, on-axis point source. In all cases, the strongest reflection is produced for low source heights and high spin. A low-spin black hole is shown to be incapable of producing enhanced relativistic reflection. Results for the relxill model are compared to those obtained with other models and a Monte Carlo simulation. Conclusions: Fitting data by using the relxill model and the recently implemented reflection fraction, the geometry of a system can be constrained. The reflection fraction is independent of system parameters such as inclination and black hole spin. The reflection-fraction parameter was implemented with the name refl_frac in all flavours of the relxill model, and the non-relativistic reflection model xillver, in v0.4a (18 January 2016).
Mueller, Bernhard; Janka, Hans-Thomas; Marek, Andreas, E-mail: bjmuellr@mpa-garching.mpg.de, E-mail: thj@mpa-garching.mpg.de [Max-Planck-Institut fuer Astrophysik, Karl-Schwarzschild-Str. 1, D-85748 Garching (Germany)
2012-09-01
We present the first two-dimensional general relativistic (GR) simulations of stellar core collapse and explosion with the COCONUT hydrodynamics code in combination with the VERTEX solver for energy-dependent, three-flavor neutrino transport, using the extended conformal flatness condition for approximating the space-time metric and a ray-by-ray-plus ansatz to tackle the multi-dimensionality of the transport. For both of the investigated 11.2 and 15 M{sub Sun} progenitors we obtain successful, though seemingly marginal, neutrino-driven supernova explosions. This outcome and the time evolution of the models basically agree with results previously obtained with the PROMETHEUS hydro solver including an approximative treatment of relativistic effects by a modified Newtonian potential. However, GR models exhibit subtle differences in the neutrinospheric conditions compared with Newtonian and pseudo-Newtonian simulations. These differences lead to significantly higher luminosities and mean energies of the radiated electron neutrinos and antineutrinos and therefore to larger energy-deposition rates and heating efficiencies in the gain layer with favorable consequences for strong nonradial mass motions and ultimately for an explosion. Moreover, energy transfer to the stellar medium around the neutrinospheres through nucleon recoil in scattering reactions of heavy-lepton neutrinos also enhances the mentioned effects. Together with previous pseudo-Newtonian models, the presented relativistic calculations suggest that the treatment of gravity and energy-exchanging neutrino interactions can make differences of even 50%-100% in some quantities and is likely to contribute to a finally successful explosion mechanism on no minor level than hydrodynamical differences between different dimensions.
Theoretical Modeling of ^{99} Tc NMR Chemical Shifts
Hall, Gabriel B.; Andersen, Amity; Washton, Nancy M.; Chatterjee, Sayandev; Levitskaia, Tatiana G.
2016-09-06
Technetium (Tc) displays a rich chemistry due to the wide range of oxidation states (from -I to +VII) and ability to form coordination compounds. Determination of Tc speciation in complex mixtures is a major challenge, and 99Tc NMR spec-troscopy is widely used to probe chemical environments of Tc in odd oxidation states. However interpretation of the 99Tc NMR data is hindered by the lack of reference compounds. DFT computations can help fill this gap, but to date few com-putational studies have focused on 99Tc NMR of compounds and complexes. This work systematically evaluates the inclu-sion small percentages of Hartree-Fock exchange correlation and relativistic effects in DFT computations to support in-terpretation of the 99Tc NMR spectra. Hybrid functionals are found to perform better than their pure GGA counterparts, and non-relativistic calculations have been found to generally show a lower mean absolute deviation from experiment. Overall non-relativistic PBE0 and B3PW91 calculations are found to most accurately predict 99Tc NMR chemical shifts.
Hadron Mass Spectra and Decay Rates in a Potential Model with Relativistic Wave Equations.
Namgung, Wuk
Hadron properties of mass spectra and decay rates are calculated in a quark potential model. Wave equations based on the Klein-Gordon and Todorov equations both of which incorporate the feature of relativistic two-body kinematics are used. The wave equations are modified to contain potentials which transform either like a Lorentz scalar or like a time-component of a four-vector. Potentials based on the Fogleman-Lichtenberg-Wills potential which has the properties suggested by QCD of both confinement and asymptotic freedom are used. The potentials, motivated by QCD but otherwise phenomenological, are further generalized to forms which can apply to any color representation. To break the degeneracy between vector and pseudoscalar mesons or between spin-3/2 and spin-1/2 baryons, the essential feature of spin dependence is included in the potentials. The masses of vector and pseudoscalar mesons are calculated with only a small number of adjustable parameters, and good qualitative agreement with experiment is obtained for both heavy and light mesons. Baryons are treated in this framework by making use of a quark-diquark two-body model of baryons. First, diquark properties are calculated without any additional parameters. The g-factors of diquarks and spin-flavor configuration of baryons, which are necessary for the calculation of baryons, are given. Then baryon masses are calculated also without additional parameters. The results of the masses of ground-state baryons are in good qualitative agreement with experiment. Also effective constituent quark masses are obtained using current quark masses as input. The calculated effective constituent quark masses are in the right range of the values that most theoretical estimates have given. The general qualitative features of hadron spectra are similar with the two relativistic wave equations, although there are differences in detail. The Van Royen-Weisskopf formula for electromagnetic decay widths of vector mesons into lepton
Estimating the relevance of predictions from nuclear mean-field models
Reinhard, P -G
2015-01-01
This contribution reviews the present status of the Skyrme-Hartree-Fock (SHF) approach as one of the leading self-consistent mean-field models in the physics of atomic nuclei. It starts with a brief summary of the formalism and strategy for proper calibration of the SHF functional. The main emphasis lies on an exploration of the reliability of predictions, particularly in the regime of extrapolations. Various strategies are discussed to explore the statistical and systematic errors of SHF. The strategies are illustrated on examples from actual applications. Variations of model and fit data are used to get an idea about systematic errors. The statistical error is evaluated in straightforward manner by statistical analysis based on $\\chi^2$ fits. This also allows also to evaluate the correlations (covariances) between observables which provides useful insights into the structure of the model and of the fitting strategy.
Space-Time Quantization and Nonlocal Field Theory -Relativistic Second Quantization of Matrix Model
Tanaka, S
2000-01-01
We propose relativistic second quantization of matrix model of D particles in a general framework of nonlocal field theory based on Snyder-Yang's quantized space-time. Second-quantized nonlocal field is in general noncommutative with quantized space-time, but conjectured to become commutative with light cone time $X^+$. This conjecture enables us to find second-quantized Hamiltonian of D particle system and Heisenberg's equation of motion of second-quantized {\\bf D} field in close contact with Hamiltonian given in matrix model. We propose Hamilton's principle of Lorentz-invariant action of {\\bf D} field and investigate what conditions or approximations are needed to reproduce the above Heisenberg's equation given in light cone time. Both noncommutativities appearing in position coordinates of D particles in matrix model and in quantized space-time will be eventually unified through second quantization of matrix model.
Model operator approach to the Lamb shift calculations in relativistic many-electron atoms
Shabaev, V M; Yerokhin, V A
2013-01-01
A model operator approach to calculations of the QED corrections to energy levels in relativistic many-electron atomic systems is developed. The model Lamb shift operator is represented by a sum of local and nonlocal potentials which are defined using the results of ab initio calculations of the diagonal and nondiagonal matrix elements of the one-loop QED operator with H-like wave functions. The model operator can be easily included in any calculations based on the Dirac-Coulomb-Breit Hamiltonian. Efficiency of the method is demonstrated by comparison of the model QED operator results for the Lamb shifts in many-electron atoms and ions with exact QED calculations.
A viscous blast-wave model for relativistic heavy-ion collisions
Jaiswal, Amaresh
2015-01-01
Using a viscosity-based survival scale for geometrical perturbations formed in the early stages of relativistic heavy-ion collisions, we model the radial flow velocity during freeze-out. Subsequently, we employ the Cooper-Frye freeze-out prescription, with first-order viscous corrections to the distribution function, to obtain the transverse momentum distribution of particle yields and flow harmonics. For initial eccentricities, we use the results of Monte Carlo Glauber model. We fix the blast-wave model parameters by fitting the transverse momentum spectra of identified particles at the Large Hadron Collider (LHC) and demonstrate that this leads to a fairly good agreement with transverse momentum distribution of elliptic and triangular flow for various centralities. Within this viscous blast-wave model, we estimate the shear viscosity to entropy density ratio $\\eta/s\\simeq 0.24$ at the LHC.
The Evolution of PSR J0737-3039B and a Model for Relativistic Spin Precession
Perera, Benetge; Kramer, Michael; Stairs, Ingrid; Ferdman, Robert; Freire, Paulo; Possenti, Andrea; Breton, Rene; Manchester, Richard N; Burgay, Marta; Lyne, Andrew; Camilo, Fernando
2010-01-01
We present the evolution of the radio emission from the 2.8-s pulsar of the double pulsar system PSR J0737-3039A/B. We provide an update on the Burgay et al. (2005) analysis by describing the changes in the pulse profile and flux density over five years of observations, culminating in the B pulsar's radio disappearance in 2008 March. Over this time, the flux density decreases by 0.177 mJy/yr at the brightest orbital phases and the pulse profile evolves from a single to a double peak, with a separation rate of 2.6 deg/yr. The pulse profile changes are most likely caused by relativistic spin precession, but can not be easily explained with a circular hollow-cone beam as in the model of Clifton & Weisberg (2008). Relativistic spin precession, coupled with an elliptical beam, can model the pulse profile evolution well. This particular beam shape predicts geometrical parameters for the two bright orbital phases which are consistent and similar to those derived by Breton et al. (2008). However, the observed dec...
Modeling the relativistic runaway electron avalanche and the feedback mechanism with GEANT4
Skeltved, Alexander Broberg; Carlson, Brant; Gjesteland, Thomas; Celestin, Sebastien
2016-01-01
This paper presents the first study that uses the GEometry ANd Tracking 4 (GEANT4) toolkit to do quantitative comparisons with other modelling results related to the production of Terrestrial Gamma-ray Flashes (TGFs) and high-energy particle emission from thunderstorms. We will study the Relativistic Runaway Electron Avalanche (RREA) and the relativistic feedback process, as well as the production of bremsstrahlung photons from Runaway Electrons (REs). The Monte Carlo (MC) simulations take into account the effects of electron ionisation, electron by electron (M{\\o}ller) and electron by positron (Bhabha) scattering as well as the bremsstrahlung process and pair-production, in the $250$ eV$-100$ GeV energy range. Our results indicate that the multiplication of electrons during the development of RREAs and under the influence of feedback, are consistent with previous estimates. This is important to validate GEANT4 as a tool to model RREAs and feedback in homogeneous electric fields. We also determine the ratio o...
Supersymmetric O(N) models in d=3 with functional renormalization group (FRG) methods
Hellwig, Tobias; Heilmann, Marianne; Wipf, Andreas [Theoretisch-Physikalisches Institut, Friedrich-Schiller-Universit Jena, Max-Wien-Platz 1, D-07743 Jena (Germany); Lithim, Daniel F. [Department of Physics and Astronomy, University of Sussex, BN1 9QH, Brighton (United Kingdom)
2013-07-01
While a lot of results concerning scalar O(N) models are known, much less is known for supersymmetric O(N) models. The 1/N expansions were examined in some earlier works with the help of the Hartree-Fock approximation. In this talk results for all N are presented. These results were obtained by using FRG methods and a manifest supersymmetric regulator. For finite N fixed point solutions and critical exponents are obtained. We comment on effects of different truncations in the effective average action. Starting point is the LPA approximation. In a second step a wave function renormalization is included and deviations from LPA solution are discussed. This is done for a field dependent and field independent form of the wave function renormalization. This knowledge could also prove to be helpful for further FRG studies of supersymmetric theories.
Correlations and total muon capture rates. [Primakoff effect, isospin, shell model
Mekjian, A.
1978-08-01
The total muon capture rate for s-wave muons can be accounted for by the Primakoff expression which gives the dependence of this rate on the mass number A and the proton number Z of the absorbing nucleus. The expression is a simple three parameter phenomenological formulae which accurately describes these rates from light weight nuclei to heavy nuclei. These parameters relate to the isospin structure of the squared isovector operator which appears in a sum rule approach to such rates. A microscopic analysis of the parameters appearing in the capture rate expression is presented in the light of recent developments concerning photonuclear reactions. A shell model analysis is given and it is found that the predictions of the unperturbed shell model and also Hartree-Fock theory are in complete disagreement with the data. Considerable improvement is obtained when long range correlations are included in the ground state wave function of the absorbing nucleus. 21 references.
Ferrighi, Lara; Marchesan, Domenico; Ruud, Kenneth; Frediani, Luca; Coriani, Sonia
2005-11-01
We present an implementation of the polarizable continuum model in its integral equation formulation for the calculation of the magnetizabilities of solvated molecules. The gauge-origin independence of the calculated magnetizabilities and the fast basis set convergence are ensured through the use of London atomic orbitals. Our implementation can use Hartree-Fock and multiconfigurational self-consistent-field (MCSCF) wave functions as well as density-functional theory including hybrid functionals such as B3LYP. We present the results of dielectric continuum effects on water and pyridine using MCSCF wave functions, as well as dielectric medium effects on the magnetizability of the aromatic amino acids as a model for how a surrounding protein environment affects the magnetizability of these molecules. It is demonstrated that the dielectric medium effects on the magnetizability anisotropies of the aromatic amino acids may be substantial, being as large as 25% in the case of tyrosine.
Derivation of Pekar's Polarons from a Microscopic Model of Quantum Crystals
Lewin, Mathieu
2011-01-01
A polaron is an electron interacting with a polar crystal, which is able to form a bound state by using the distortions of the crystal induced by its own density of charge. In this paper we derive Pekar's famous continuous model for polarons (in which the crystal is replaced by a simple effective Coulomb self-attraction) by studying the macroscopic limit of the reduced Hartree-Fock theory of the crystal. The macroscopic density of the polaron converges to that of Pekar's nonlinear model, with a possibly anisotropic dielectric matrix. The polaron also exhibits fast microscopic oscillations which contribute to the energy at the same order, but whose characteristic length is small compared to the scale of the polaron. These oscillations are described by a simple periodic eigenvalue equation. Our approach also covers multi-polarons composed of several electrons, repelling each other by Coulomb forces.
Cluster decay in very heavy nuclei in a relativistic mean field model
Bhattacharya, Madhubrata; Gangopadhyay, G.
2008-02-01
Exotic cluster decay of very heavy nuclei was studied in the microscopic Super-Asymmetric Fission Model. The Relativistic Mean Field model with the force FSU Gold was employed to obtain the densities of the cluster and the daughter nuclei. The microscopic nuclear interaction DDM3Y1, which has an exponential density dependence, and the Coulomb interaction were used in the double folding model to obtain the potential between the cluster and the daughter. Half-life values were calculated in the WKB approximation and the spectroscopic factors were extracted. The latter values are seen to have a simple dependence of the mass of the cluster as has been observed earlier. Predictions were made for some possible decays.
Liquid-gas phase transition in strange hadronic matter with relativistic models
Torres, James R; Menezes, Débora P
2015-01-01
Background: The advent of new dedicated experimental programs on hyperon physics is rapidly boosting the field, and the possibility of synthetizing multiple strange hypernuclei requires the addition of the strangeness degree of freedom to the models dedicated to nuclear structure and nuclear matter studies at low energy. Purpose: We want to settle the influence of strangeness on the nuclear liquid-gas phase transition. Because of the large uncertainties concerning the hyperon sector, we do not aim at a quantitative estimation of the phase diagram but rather at a qualitative description of the phenomenology, as model independent as possible. Method: We analyze the phase diagram of low density matter composed of neutrons, protons and $\\Lambda$ hyperons using a Relativistic Mean Field (RMF) model. We largely explore the parameter space to pin down generic features of the phase transition, and compare the results to ab-initio quantum Monte Carlo calculations. Results: We show that the liquid-gas phase transition ...
Geroyannis, Vassilis S
2014-01-01
We develop a "hybrid approximative scheme" in the framework of the post-Newtonian approximation for computing general-relativistic polytropic models simulating neutron stars in critical rigid rotation. We treat the differential equations governing such a model as a "complex initial value problem", and we solve it by using the so-called "complex-plane strategy". We incorporate into the computations the complete solution for the relativistic effects, this issue representing a significant improvement with regard to the classical post-Newtonian approximation, as verified by extended comparisons of the numerical results.
Kadatskiy, M. A.; Khishchenko, K. V.
2016-11-01
Quantum-statistical calculations of shock compressibility of iron are performed. Electronic part of thermodynamic functions is calculated in the framework of three quantum-statistical approaches: the Thomas-Fermi, the Thomas-Fermi with quantum and exchange corrections and the Hartree-Fock-Slater models. The influence of ionic part of thermodynamic functions is taken into account separately with using three models: the ideal gas, the one-component plasma and the charged hard spheres models. The results of calculations are presented in the pressure range from 1 to 107 GPa for samples with initially densities 7.85, 4.31 and 2.27 g/cm3. Calculated Hugoniots are compared with available experimental data.
Lin, M. C.; Verboncoeur, J.
2016-10-01
A maximum electron current transmitted through a planar diode gap is limited by space charge of electrons dwelling across the gap region, the so called space charge limited (SCL) emission. By introducing a counter-streaming ion flow to neutralize the electron charge density, the SCL emission can be dramatically raised, so electron current transmission gets enhanced. In this work, we have developed a relativistic self-consistent model for studying the enhancement of maximum transmission by a counter-streaming ion current. The maximum enhancement is found when the ion effect is saturated, as shown analytically. The solutions in non-relativistic, intermediate, and ultra-relativistic regimes are obtained and verified with 1-D particle-in-cell simulations. This self-consistent model is general and can also serve as a comparison for verification of simulation codes, as well as extension to higher dimensions.
Relativistic effects on the neutron charge form factor in the constituent quark model
Cardarelli, F
1999-01-01
The neutron charge form factor GEn(Q**2) is investigated within a constituent quark model formulated on the light-front. It is shown that, if the quark initial motion is neglected in the Melosh rotations, the Dirac neutron form factor F1n(Q**2) receives a relativistic correction which cancels exactly against the Foldy term in GEn(Q**2), as it has been recently argued by Isgur. Moreover, at the same level of approximation the ratio of the proton to neutron magnetic form factors GMp(Q**2)/GMn(Q**2) is still given by the naive SU(6)-symmetry expectation, -3/2. However, it is also shown that the full Melosh rotations break SU(6) symmetry, giving rise to GEn(Q**2) neq 0 and GMp(Q**2)/GMn(Q**2) neq -3/2 even when a SU(6)-symmetric canonical wave function is assumed. It turns out that relativistic effects alone cannot explain simultaneously the experimental data on GEn(Q**2) and GMp(Q**2)/GMn(Q**2).
Meson-Meson Scattering in the Relativistic Quark Model from Constraint Dynamics
Crater, Horace; Wong, Cheuk-Yin
2004-11-01
Previously, Crater and Van Alstine footnote H.W. Crater and P. Van Alstine, Ann. Phys. (N.Y.) Vol. 148, 57 (1983) employed Dirac's relativistic constraint dynamics to derive Two-Body Dirac equations which were subsequently applied successfully to obtain a covariant nonperturbative description of QED and QCD bound states footnote H.W. Crater, R.L. Becker, C.Y. Wong, and P. Van Alstine, Phys. Rev. D, Vol.46, 5117 (1992), H. Crater and P. Van Alstine to appear in Phys. Rev. D Vol 70 (hep-ph/0208186). We use this formalism to generalize the microscopic theory of meson-meson scattering developed by Barnes and Swanson footnote T. barnes and E.S. Swanson, Phys. Rev. D Vol. 46, 131 (1992) footnote C.Y. Wong, T. Barnes and E.S. Swanson, Phys. Rev. C Vol 62, 045201 (2001)from the nonrelativistic to the relativistic domain. The application of the present formalism will be demonstrated with a simple quark model for the scattering of mesons.
Meier, D L
2003-01-01
I review recent progress in the theory of relativistic jet production, with special emphasis on unifying black hole sources of stellar and supermassive size. Observations of both classes of objects, as well as theoretical considerations, indicate that such jets may be launched with a spine/sheath flow structure, having a much higher Lorentz factor ($\\sim 50$) near the axis and a lower speed ($\\Gamma \\sim 10$ or so) away from the axis. It has become clear that one can no longer consider models of accretion flows without also considering the production of a jet by that flow. Furthermore, the rotation rate of the black hole also must be taken into account. It provides a third parameter that should break the mass/accretion rate degeneracy and perhaps explain why some sources are radio loud and some radio quiet. Slow jet acceleration and collimation is expected theoretically, and can explain some of the observed features of AGN jet sources. Finally, relativistic jets launched by MHD/ED processes are Poynting flux ...
Relativistic scalar-vector models of the N-N and N-nuclear interactions
Green, A.E.S.
1985-01-01
This paper for the Proceedings of Conference an Anti-Nucleon and Nucleon-Nucleus Interactions summarizes work by the principal investigator and his collaborators on the nucleon-nucleon (N-N) and nucleon-nuclear (N-eta) interactions. It draws heavily on a paper presented at the Many Body Conference in Rome in 1972 but also includes a brief review of our phenomenological N-eta interaction studies. We first summarize our 48-49 generalized scalar-vector meson field theory model of the N-N interactions. This is followed by a brief description of our phenomenological work in the 50's on the N-eta interaction sponsored by the Atomic Energy Commission (the present DOE). This work finally led to strong velocity dependent potentials with spin orbit and isospin terms for shell and optical model applications. This is followed by a section on the Emergence of One-Boson Exchange Models describing developments in the 60's of quantitative generalized one boson exchange potentials (GOBEP) including our purely relativistic N-N analyses. Then follows a section on the application of this meson field model to the N-eta interaction, in particular to spherical closed shell nuclei. This work was sponsored by AFOSR but funding was halted with the Mansfield amendment. We conclude with a discussion of subsequent collateral work by former colleagues and by others who have converged upon scalar-vector relativistic models of N-N, antiN-N, N-eta and antiN-eta interactions and some lessons learned from this extended endeavor. 61 refs.
Relativistic Stark resonances in a simple exactly soluble model for a diatomic molecule
Fillion-Gourdeau, Francois; Bandrauk, Andre D
2012-01-01
A simple 1-D relativistic model for a diatomic molecule with a double point interaction potential is solved exactly in a constant electric field. The Weyl-Titchmarsh-Kodaira method is used to evaluate the spectral density function, allowing the correct normalization of continuum states. The boundary conditions at the potential wells are evaluated using Colombeau's generalized function theory along with charge conjugation invariance and general properties of self-adjoint extensions for point-like interactions. The resulting spectral density function exhibits resonances for quasibound states which move in the complex energy plane as the model parameters are varied. It is observed that for a monotonically increasing interatomic distance, the ground state resonance can either go deeper into the negative continuum or can give rise to a sequence of avoided crossings, depending on the strength of the potential wells. For sufficiently low electric field strength or small interatomic distance, the behavior of resonanc...
Viscous boundary layers of radiation-dominated, relativistic jets. I. The two-stream model
Coughlin, Eric R
2015-01-01
Using the relativistic equations of radiation hydrodynamics in the viscous limit, we analyze the boundary layers that develop between radiation-dominated jets and their environments. In this paper we present the solution for the self-similar, 2-D, plane-parallel two-stream problem, wherein the jet and the ambient medium are considered to be separate, interacting fluids, and we compare our results to those of previous authors. (In a companion paper we investigate an alternative scenario, known as the free-streaming jet model.) Consistent with past findings, we show that the boundary layer that develops between the jet and its surroundings creates a region of low-density material. These models may be applicable to sources such as super-Eddington tidal disruption events and long gamma-ray bursts.
Model investigation on the mechanism of QGP formation in relativistic heavy ion collisions
邓胜华; 李家荣
1995-01-01
On the basis of the nontopological soliton bag model, it is proposed that the quark decon-finement may be indicated by the unstability and disappearance of solition solutions at finite-temperature and finite-density. The thermal effects on the vacuum structure of strongly interacting matter are investigated, and the soliton field equation of the model is solved directly in the whole range of temperature via a numerical method. The phase structure of the system and the features of deconfining phase transition are analysed in detail. In addition, the collective excitations in the vacuum caused by thermal effects are investigated by making use of an order parameter which is given to describe the vacuum condensation at finite temperature. A physical mechanism and an intuitive picture are presented for the formation of QGP from both deconfined hardon matter and the vacuum excitation in relativistic heavy ion collisions.
Relativistic Accretion Disk Models of High State Black Hole X-ray Binary Spectra
Davis, S W; Hubeny, I; Turner, N J; Davis, Shane W.; Blaes, Omer M.; Hubeny, Ivan; Turner, Neal J.
2004-01-01
We present calculations of non-LTE, relativistic accretion disk models applicable to the high/soft state of black hole X-ray binaries. We include the effects of thermal Comptonization and bound-free and free-free opacities of all abundant ion species. We present spectra calculated for a variety of accretion rates, black hole spin parameters, disk inclinations, and stress prescriptions. We also consider nonzero inner torques on the disk, and explore different vertical dissipation profiles, including some which are motivated by recent radiation MHD simulations of magnetorotational turbulence. Bound-free metal opacity generally produces significantly less spectral hardening than previous models which only considered Compton scattering and free-free opacity. It also tends to keep the effective photosphere near the surface, resulting in spectra which are remarkably independent of the stress prescription and vertical dissipation profile, provided little dissipation occurs above the effective photosphere. We provide...
Building relativistic mean field models for finite nuclei and neutron stars
Chen, Wei-Chia
2014-01-01
Background: Theoretical approaches based on density functional theory provide the only tractable method to incorporate the wide range of densities and isospin asymmetries required to describe finite nuclei, infinite nuclear matter, and neutron stars. Purpose: A relativistic energy density functional (EDF) is developed to address the complexity of such diverse nuclear systems. Moreover, a statistical perspective is adopted to describe the information content of various physical observables. Methods: We implement the model optimization by minimizing a suitably constructed chi-square objective function using various properties of finite nuclei and neutron stars. The minimization is then supplemented by a covariance analysis that includes both uncertainty estimates and correlation coefficients. Results: A new model, FSUGold2, is created that can well reproduce the ground-state properties of finite nuclei, their monopole response, and that accounts for the maximum neutron star mass observed up to date. In particul...
Ghosh, Soumen; Andersen, Amity; Gagliardi, Laura; Cramer, Christopher J; Govind, Niranjan
2017-09-12
We present an implementation of a time-dependent semiempirical method (INDO/S) in NWChem using real-time (RT) propagation to address, in principle, the entire spectrum of valence electronic excitations. Adopting this model, we study the UV/vis spectra of medium-sized systems such as P3B2 and f-coronene, and in addition much larger systems such as ubiquitin in the gas phase and the betanin chromophore in the presence of two explicit solvents (water and methanol). RT-INDO/S provides qualitatively and often quantitatively accurate results when compared with RT- TDDFT or experimental spectra. Even though we only consider the INDO/S Hamiltonian in this work, our implementation provides a framework for performing electron dynamics in large systems using semiempirical Hartree-Fock Hamiltonians in general.
Ghosh, Soumen; Andersen, Amity; Gagliardi, Laura; Cramer, Christopher J.; Govind, Niranjan
2017-09-01
We present an implementation of a time-dependent semiempirical method (INDO/S) in NWChem using real-time (RT) propagation to address, in principle, the entire spectrum of valence electronic excitations. Adopting this model, we study the UV-visible spectra of medium-sized systems like P3B2, f-coronene, and in addition much larger systems like ubiquitin in the gas phase and the betanin chromophore in the presence of two explicit solvents (water and methanol). RT-INDO/S provides qualitatively and indeed often quantitatively accurate results when compared with RT- TDDFT or experimental spectra. While demonstrated here for INDO/S in particular, our implementation provides a framework for performing electron dynamics in large systems using semiempirical Hartree-Fock (HF) Hamiltonians in general.
Total Reaction Cross Section in an Isospin-Dependent Quantum Molecular Dynamics Model
魏义彬; 蔡翔舟; 沈文庆; 马余刚; 张虎勇; 钟晨; 郭威; 陈金根; 马国亮; 王鲲
2003-01-01
The isospin-dependent quantum molecular dynamics (IDQMD) model is used to study the total reaction cross section σR. The energy-dependent Pauli volumes of neutrons and protons have been discussed and introduced into the IDQMD calculation to replace the widely used energy-independent Pauli volumes. The modified IDQMD calculation can reproduce the experimental cr R well for both stable and exotic nuclei induced reactions. Comparisons of the calculated σn induced by 11Li with different initial density distributions have been performed. It is shown that the calculation by using the experimentally deduced density distribution with a long tail can fit the experimental excitation function better than that by using the Skyrme-Hartree-Fock calculated density without long tails. It is also found that σR at high energy is sensitive to the long tail of density distribution.