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.
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.
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.)
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....
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.
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)
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...
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.
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.
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...
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...
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.
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
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%.
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.
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.
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.
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 ...
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.
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.
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...
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.)
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.
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.
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.
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.
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.
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.
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...
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.
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.
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
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
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.…
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
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.
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
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...
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.
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 ...
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.
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.
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_{\
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.).
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.
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...
$\\it{Ab}$ $\\it{initio}$ 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...
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.
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}.
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.
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.
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.
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...
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.
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.
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).
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.
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.
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.
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)
Magnetohydrodynamics of Chiral Relativistic Fluids
Boyarsky, Alexey; Ruchayskiy, Oleg
2015-01-01
We study the dynamics of a plasma of charged relativistic fermions at very high temperature $T\\gg m$, where $m$ is the fermion mass, coupled to the electromagnetic field. In particular, we derive a magneto-hydrodynamical description of the evolution of such a plasma. We show that, as compared to conventional MHD for a plasma of non-relativistic particles, the hydrodynamical description of the relativistic plasma involves new degrees of freedom described by a pseudo-scalar field originating in a local asymmetry in the densities of left-handed and right-handed fermions. This field can be interpreted as an effective axion field. Taking into account the chiral anomaly we present dynamical equations for the evolution of this field, as well as of other fields appearing in the MHD description of the plasma. Due to its non-linear coupling to helical magnetic fields, the axion field significantly affects the dynamics of a magnetized plasma and can give rise to a novel type of inverse cascade.
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.
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
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
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.
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.)
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.
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.
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.
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.
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.
Chiral magnetic plasmons in anomalous relativistic matter
Gorbar, E V; Shovkovy, I A; Sukhachov, P O
2016-01-01
The chiral plasmon modes of relativistic matter in background magnetic and strain-induced pseudomagnetic fields are studied in detail using the consistent chiral kinetic theory. The results reveal a number of anomalous features of these chiral magnetic and pseudomagnetic plasmons that could be used to identify them in experiment. In a system with nonzero electric (chiral) chemical potential, the background magnetic (pseudomagnetic) fields not only modify the values of the plasmon frequencies in the long wavelength limit, but also affect the qualitative dependence on the wave-vector. Similar modifications can be also induced by the chiral shift parameter in Weyl materials. Interestingly, even in the absence of the chiral shift and external fields, the chiral chemical potential alone leads to a splitting of plasmon energies at linear order in the wave vector.
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...
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)
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.
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.
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.
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.
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.
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.
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.
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.
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
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.
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.
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.
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.
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.
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.
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.
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 $E_{cen}$.
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.
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
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.
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...
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.
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.
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.
Renormalization of NN Interaction with Relativistic Chiral Two Pion Exchange
Higa, R; Valderrama, M Pavon; Arriola, E Ruiz
2007-06-14
The renormalization of the NN interaction with the Chiral Two Pion Exchange Potential computed using relativistic baryon chiral perturbation theory is considered. The short distance singularity reduces the number of counter-terms to about a half as those in the heavy-baryon expansion. Phase shifts and deuteron properties are evaluated and a general overall agreement is observed.
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.
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.
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.
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.
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.
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)
Jankowska, Marzena; Kupka, Teobald; Stobiński, Leszek
2016-01-01
Hartree-Fock and density functional theory with the hybrid B3LYP and general gradient KT2 exchange-correlation functionals were used for non-relativistic and relativistic nuclear magnetic shielding calculations of helium, neon, argon, krypton and xenon dimers and free atoms. Relativistic...
Bučinský, Lukáš
2015-05-11
"Kramers pairs symmetry breaking" is evaluated at the 2-component (2c) Kramers unrestricted and/or general complex Hartree-Fock (GCHF) level of theory, and its analogy with "spin contamination" at the 1-component (1c) unrestricted Hartree-Fock (UHF) level of theory is emphasized. The GCHF "Kramers pairs symmetry breaking" evaluation is using the square of overlaps between the set of occupied spinorbitals with the projected set of Kramers pairs. In the same fashion, overlaps between α and β orbitals are used in the evaluation of "spin contamination" at the UHF level of theory. In this manner, UHF Š2 expectation value is made formally extended to the GCHF case. The directly evaluated GCHF expectation value of the Š2 operator is considered for completeness. It is found that the 2c GCHF Kramers pairs symmetry breaking has a very similar extent in comparison to the 1c UHF spin contamination. Thus higher excited states contributions to the 1c and 2c unrestricted wave functions of open shell systems have almost the same extent and physical consequences. Moreover, it is formally shown that a single determinant wave function in the restricted open shell Kramers case has the expectation value of K2 operator equal to the negative number of open shell electrons, while the eigenvalue of K2 for the series of simple systems (H, He, He*-triplet, Li and Li*-quartet) are found to be equal to minus the square of the number of open shell electrons. The concept of unpaired electron density is extended to the GCHF regime and compared to UHF and restricted open shell Hartree-Fock spin density. The "collinear" and "noncollinear" analogs of spin density at the GCHF level of theory are considered as well. Spin contamination and/or Kramers pairs symmetry breaking, spin populations and spin densities are considered for H2O+, Cl, HCl+, phenoxyl radical (C6H5O) as well as for Cu, Cu2+, Fe and the [OsCl5(1H-pyrazole)]- anion. The 1c and 2c unpaired electron density representation is found
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.
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.
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.
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.
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.
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.
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
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
\\pi N scattering in relativistic baryon chiral perturbation theory revisited
Alarcon, J M; Oller, J A; Alvarez-Ruso, L
2011-01-01
We have analyzed pion-nucleon scattering using the manifestly relativistic covariant framework of Infrared Regularization up to {\\cal O}(q^3) in the chiral expansion, where q is a generic small momentum. We describe the low-energy phase shifts with a similar quality as previously achieved with Heavy Baryon Chiral Perturbation Theory, \\sqrt{s}\\lesssim1.14 GeV. New values are provided for the {\\cal O}(q^2) and {\\cal O}(q^3) low-energy constants, which are compared with previous determinations. This is also the case for the scattering lengths and volumes. Finally, we have unitarized the previous amplitudes and as a result the energy range where data are reproduced increases significantly.
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.
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.
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.
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...
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.
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...
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.
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...
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.
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
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
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.
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.
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.
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.
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.
Relativistic chiral representation of the \\pi N scattering amplitude
Alarcón, J M; Oller, J A; Alvarez-Ruso, L
2011-01-01
We have analyzed pion-nucleon scattering using the manifestly relativistic covariant frameworks of Infrared Regularization (IR) and Extended-On-Mass-Shell (EOMS) up to O(q^3) in the chiral expansion, where q is a generic small momentum. We describe the low-energy phase shifts with a similar quality as previously achieved with Heavy Baryon Chiral Perturbation Theory, being the EOMS description better than the IR one. The Goldberger-Treiman discrepancy is extracted from data of partial wave analyses using both schemes, obtaining an unacceptable large value for the case of IR due to the loop contribution. On the other hand, EOMS gives small values compatible with other phenomenological approaches. Finally, we have unitarized the amplitudes provided by both schemes to extend the range of our description obtaining a good agreement with the data up to energies of \\sqrt{s}\\approx 1.3 GeV for the EOMS scheme while IR can not go beyond energies of \\sqrt{s}\\approx 1.25 GeV due to the unphysical cut that this scheme int...
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
Multiple chiral doublet candidate nucleus $^{105}$Rh in a relativistic mean-field approach
Li, Jian; Meng, J; 10.1103/PhysRevC.83.037301
2011-01-01
Following the reports of two pairs of chiral doublet bands observed in $^{105}$Rh, the adiabatic and configuration-fixed constrained triaxial relativistic mean-field (RMF) calculations are performed to investigate their triaxial deformations with the corresponding configuration and the possible multiple chiral doublet (M$\\chi$D) phenomenon. The existence of M$\\chi$D phenomenon in $^{105}$Rh is highly expected.
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.
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
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
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
Schimeczek, C.; Engel, D.; Wunner, G.
2012-07-01
Our previously published code for calculating energies and bound-bound transitions of medium-Z elements at neutron star magnetic field strengths [D. Engel, M. Klews, G. Wunner, Comput. Phys. Comm. 180 (2009) 302-311] was based on the adiabatic approximation. It assumes a complete decoupling of the (fast) gyration of the electrons under the action of the magnetic field and the (slow) bound motion along the field under the action of the Coulomb forces. For the single-particle orbitals this implied that each is a product of a Landau state and an (unknown) longitudinal wave function whose B-spline coefficients were determined self-consistently by solving the Hartree-Fock equations for the many-electron problem on a finite-element grid. In the present code we go beyond the adiabatic approximation, by allowing the transverse part of each orbital to be a superposition of Landau states, while assuming that the longitudinal part can be approximated by the same wave function in each Landau level. Inserting this ansatz into the energy variational principle leads to a system of coupled equations in which the B-spline coefficients depend on the weights of the individual Landau states, and vice versa, and which therefore has to be solved in a doubly self-consistent manner. The extended ansatz takes into account the back-reaction of the Coulomb motion of the electrons along the field direction on their motion in the plane perpendicular to the field, an effect which cannot be captured by the adiabatic approximation. The new code allows for the inclusion of up to 8 Landau levels. This reduces the relative error of energy values as compared to the adiabatic approximation results by typically a factor of three (1/3 of the original error), and yields accurate results also in regions of lower neutron star magnetic field strengths where the adiabatic approximation fails. Further improvements in the code are a more sophisticated choice of the initial wave functions, which takes into
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.
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...
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.
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
The nucleon and Delta-resonance masses in relativistic chiral effective-field theory
V. Pascalutsa; M. Vanderhaeghen
2005-11-28
We study the chiral behavior of the nucleon and De-isobar masses within a manifestly covariant chiral effective-field theory, consistent with the analyticity principle. We compute the {pi} N and {pi}{Delta} one-loop contributions to the mass and field-normalization constant, and find that they can be described in terms of universal relativistic loop functions, multiplied by appropriate spin, isospin and coupling constants. We show that these relativistic one-loop corrections, when properly renormalized, obey the chiral power-counting and vanish in the chiral limit. The results including only the {pi} N-loop corrections compare favorably with the lattice QCD data for the pion-mass dependence of the nucleon and De masses, while inclusion of the {pi}/De loops tends to spoil this agreement.
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
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.
Effects of rotation and boundaries on chiral symmetry breaking of relativistic fermions
Chernodub, M. N.; Gongyo, Shinya
2017-05-01
In order to avoid unphysical causality-violating effects, any rigidly rotating system must be bounded in directions transverse to the axis of rotation. We demonstrate that this requirement implies substantial dependence of properties of the relativistically rotating system on the boundary conditions. We consider a system of interacting fermions described by the Nambu-Jona-Lasinio model in a space bounded by the cylindrical surface of the finite radius. In order to confine the fermions inside the cylinder, we impose "chiral" MIT boundary conditions on its surface. These boundary conditions are parametrized by a continuous chiral angle Θ . We find that, at any value of Θ , the chiral restoration temperature Tc decreases as a quadratic function of the angular frequency Ω . However, the position and the slope of the critical curve Tc=Tc(Ω ) in the phase diagram depend noticeably on the value of the chiral angle.
Two-pion exchange nucleon-nucleon potential: relativistic chiral expansion
Higa, R
2003-01-01
We present a relativistic procedure for the chiral expansion of the two-pion exchange component of the $NN$ potential, which emphasizes the role of intermediate $\\pi N$ subamplitudes. The relationship between power counting in $\\pi N$ and $NN$ processes is discussed and results are expressed directly in terms of observable subthreshold coefficients. Interactions are determined by one and two-loop diagrams, involving pions, nucleons and other degrees of freedom, frozen into empirical subthreshold coefficients. The full evaluation of these diagrams produces amplitudes containing many different loop integrals. Their simplification by means of relations among these integrals leads to a set of intermediate results. Subsequent truncation to $O(q^4)$ yields the relativistic potential, which depends on five loop integrals, representing bubble, triangle, crossed box and box diagrams. The bubble and triangle integrals are the same as in $\\pi N$ scattering and we have shown that they also determine the chiral structures...
Vortex solutions in axial or chiral coupled non-relativistic spinor- Chern-Simons theory
Németh, Z A
1997-01-01
The interaction of a spin 1/2 particle (described by the non-relativistic "Dirac" equation of Lévy-Leblond) with Chern-Simons gauge fields is studied. It is shown, that similarly to the four dimensional spinor models, there is a consistent possibility of coupling them also by axial or chiral type currents. Static self dual vortex solutions together with a vortex-lattice are found with the new couplings.
Nucleon-to-Delta axial transition form factors in relativistic baryon chiral perturbation theory
Geng, L S; Alvarez-Ruso, L; Vacas, M J Vicente
2008-01-01
We report a theoretical study of the axial Nucleon to Delta(1232) ($N\\to\\Delta$) transition form factors up to one-loop order in relativistic baryon chiral perturbation theory. We adopt a formalism in which the $\\Delta$ couplings obey the spin-3/2 gauge symmetry and, therefore, decouple the unphysical spin-1/2 fields. We compare the results with phenomenological form factors obtained from neutrino bubble chamber data and in quark models.
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.
Berry curvature and four-dimensional monopoles in the relativistic chiral kinetic equation.
Chen, Jiunn-Wei; Pu, Shi; Wang, Qun; Wang, Xin-Nian
2013-06-28
We derive a relativistic chiral kinetic equation with manifest Lorentz covariance from Wigner functions of spin-1/2 massless fermions in a constant background electromagnetic field. It contains vorticity terms and a four-dimensional Euclidean Berry monopole which gives an axial anomaly. By integrating out the zeroth component of the 4-momentum p, we reproduce the previous three-dimensional results derived from the Hamiltonian approach, together with the newly derived vorticity terms. The phase space continuity equation has an anomalous source term proportional to the product of electric and magnetic fields (FσρF[over ˜]σρ∼EσBσ). This provides a unified interpretation of the chiral magnetic and vortical effects, chiral anomaly, Berry curvature, and the Berry monopole in the framework of Wigner functions.
A relativistic neutron fireball from a supernova explosion as a possible source of chiral influence.
Gusev, G A; Saito, T; Tsarev, V A; Uryson, A V
2007-06-01
We elaborate on a previously proposed idea that polarized electrons produced from neutrons, released in a supernova (SN) explosion, can cause chiral dissymmetry of molecules in interstellar gas-dust clouds. A specific physical mechanism of a relativistic neutron fireball with Lorentz factor of the order of 100 is assumed for propelling a great number of free neutrons outside the dense SN shell. A relativistic chiral electron-proton plasma, produced from neutron decays, is slowed down owing to collective effects in the interstellar plasma. As collective effects do not involve the particle spin, the electrons can carry their helicities to the cloud. The estimates show high chiral efficiency of such electrons. In addition to this mechanism, production of circularly polarized ultraviolet photons through polarized-electron bremsstrahlung at an early stage of the fireball evolution is considered. It is shown that these photons can escape from the fireball plasma. However, for an average density of neutrals in the interstellar medium of the order of 0.2 cm(-3) and at distances of the order of 10 pc from the SN, these photons will be absorbed with a factor of about 10(-7) due to the photoeffect. In this case, their chiral efficiency will be about five orders of magnitude less than that for polarized electrons.
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.
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.
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.
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....
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.
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.
Baryonic forces and hyperons in nuclear matter from SU(3) chiral effective field theory
Petschauer, Stefan Karl
2016-02-12
In this work the baryon-baryon interaction is studied at next-to-leading order in SU(3) chiral effective field theory and applied to hyperon-nucleon scattering. The properties of hyperons in isospin-symmetric as well as asymmetric nuclear matter are calculated within the Bruecker-Hartree-Fock formalism. Moreover, the leading three-baryon interaction is derived and its low-energy constants are estimated from decuplet intermediate states. We conclude, that chiral effective field theory is a well-suited tool to describe the baryonic forces.
Applying the Density Matrix Expansion with Coordinate-Space Chiral Interactions
Dyhdalo, A; Furnstahl, R J
2016-01-01
We apply the density matrix expansion (DME) at Hartree-Fock level with long-range chiral effective field theory interactions defined in coordinate space up to next-to-next-to-leading order. We consider chiral potentials both with and without explicit Delta isobars. The challenging algebra associated with applying the DME to three-nucleon forces is tamed using a new organization scheme, which will also facilitate generalizations. We include local regulators on the interactions to mitigate the effects of singular potentials on the DME couplings and simplify the optimization of generalized Skyrme-like functionals.
Caffarel, Michel; Giner, Emmanuel; Scemama, Anthony; Ramírez-Solís, Alejandro
2014-12-09
We present a comparative study of the spatial distribution of the spin density of the ground state of CuCl2 using Density Functional Theory (DFT), quantum Monte Carlo (QMC), and post-Hartree-Fock wave function theory (WFT). A number of studies have shown that an accurate description of the electronic structure of the lowest-lying states of this molecule is particularly challenging due to the interplay between the strong dynamical correlation effects in the 3d shell and the delocalization of the 3d hole over the chlorine atoms. More generally, this problem is representative of the difficulties encountered when studying open-shell metal-containing molecular systems. Here, it is shown that qualitatively different results for the spin density distribution are obtained from the various quantum-mechanical approaches. At the DFT level, the spin density distribution is found to be very dependent on the functional employed. At the QMC level, Fixed-Node Diffusion Monte Carlo (FN-DMC) results are strongly dependent on the nodal structure of the trial wave function. Regarding wave function methods, most approaches not including a very high amount of dynamic correlation effects lead to a much too high localization of the spin density on the copper atom, in sharp contrast with DFT. To shed some light on these conflicting results Full CI-type (FCI) calculations using the 6-31G basis set and based on a selection process of the most important determinants, the so-called CIPSI approach (Configuration Interaction with Perturbative Selection done Iteratively) are performed. Quite remarkably, it is found that for this 63-electron molecule and a full CI space including about 10(18) determinants, the FCI limit can almost be reached. Putting all results together, a natural and coherent picture for the spin distribution is proposed.
Schunck, N.; Dobaczewski, J.; McDonnell, J.; Satuła, W.; Sheikh, J. A.; Staszczak, A.; Stoitsov, M.; Toivanen, P.
2012-01-01
We describe the new version (v2.49t) of the code HFODD which solves the nuclear Skyrme-Hartree-Fock (HF) or Skyrme-Hartree-Fock-Bogolyubov (HFB) problem by using the Cartesian deformed harmonic-oscillator basis. In the new version, we have implemented the following physics features: (i) the isospin mixing and projection, (ii) the finite-temperature formalism for the HFB and HF + BCS methods, (iii) the Lipkin translational energy correction method, (iv) the calculation of the shell correction. A number of specific numerical methods have also been implemented in order to deal with large-scale multi-constraint calculations and hardware limitations: (i) the two-basis method for the HFB method, (ii) the Augmented Lagrangian Method (ALM) for multi-constraint calculations, (iii) the linear constraint method based on the approximation of the RPA matrix for multi-constraint calculations, (iv) an interface with the axial and parity-conserving Skyrme-HFB code HFBTHO, (v) the mixing of the HF or HFB matrix elements instead of the HF fields. Special care has been paid to using the code on massively parallel leadership class computers. For this purpose, the following features are now available with this version: (i) the Message Passing Interface (MPI) framework, (ii) scalable input data routines, (iii) multi-threading via OpenMP pragmas, (iv) parallel diagonalization of the HFB matrix in the simplex-breaking case using the ScaLAPACK library. Finally, several little significant errors of the previous published version were corrected. New version program summaryProgram title:HFODD (v2.49t) Catalogue identifier: ADFL_v3_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADFL_v3_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public Licence v3 No. of lines in distributed program, including test data, etc.: 190 614 No. of bytes in distributed program, including test data, etc.: 985 898 Distribution
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
Hydrodynamics with chiral anomaly and charge separation in relativistic heavy ion collisions
Yin, Yi, E-mail: yyin@bnl.gov [Physics Department, Brookhaven National Laboratory, Upton, NY 11973 (United States); Liao, Jinfeng, E-mail: liaoji@indiana.edu [Physics Department and Center for Exploration of Energy and Matter, Indiana University, 2401 N Milo B. Sampson Lane, Bloomington, IN 47408 (United States); RIKEN BNL Research Center, Bldg. 510A, Brookhaven National Laboratory, Upton, NY 11973 (United States)
2016-05-10
Matter with chiral fermions is microscopically described by theory with quantum anomaly and macroscopically described (at low energy) by anomalous hydrodynamics. For such systems in the presence of external magnetic field and chirality imbalance, a charge current is generated along the magnetic field direction — a phenomenon known as the Chiral Magnetic Effect (CME). The quark–gluon plasma created in relativistic heavy ion collisions provides an (approximate) example, for which the CME predicts a charge separation perpendicular to the collisional reaction plane. Charge correlation measurements designed for the search of such signal have been done at RHIC and the LHC for which the interpretations, however, remain unclear due to contamination by background effects that are collective flow driven, theoretically poorly constrained, and experimentally hard to separate. Using anomalous (and viscous) hydrodynamic simulations, we make a first attempt at quantifying contributions to observed charge correlations from both CME and background effects in one and same framework. The implications for the search of CME are discussed.
Zhong, Yang; Yang, Chun-Bin; Cai, Xu; Feng, Sheng-Qin
2016-08-01
It has been proposed that electric fields may lead to chiral separation in quark-gluon plasma (QGP). This is called the chiral electric separation effect. The strong electromagnetic field and the QCD vacuum can both be completely produced in off-central nuclear-nuclear collision. We use the Woods-Saxon nucleon distribution to calculate the electric field distributions of off-central collisions. The chiral electric field spatial distribution at Relativistic Heavy-Ion Collider (RHIC) and Large Hadron Collider (LHC) energy regions are systematically studied in this paper. The dependence of the electric field produced by the thermal quark in the central position with different impact parameters on the proper time with different collision energies in the RHIC and LHC energy regions are studied in this paper. Supported by National Natural Science Foundation of China (11375069, 11435054, 11075061, 11221504) and Key Laboratory Foundation of Quark and Lepton Physics (Hua-Zhong Normal University)(QLPL2014P01)
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.
Some electromagnetic properties of the nucleon from Relativistic Chiral Effective Field Theory
Pascalutsa, V
2005-01-01
Considering the magnetic moment and polarizabilities of the nucleon we emphasize the need for relativistic chiral EFT calculations. Our relativistic calculations are done via the forward-Compton-scattering sum rules, thus ensuring the correct analytic properties. The results obtained in this way are equivalent to the usual loop calculations, provided no heavy-baryon expansion or any other manipulations which lead to a different analytic structure (e.g., infrared regularization) are made. The Baldin sum rule can directly be applied to calculate the sum of nucleon polarizabilities. In contrast, the GDH sum rule is practically unsuitable for calculating the magnetic moments. The breakthrough is achieved by taking the derivatives of the sum rule with respect to the anomalous magnetic moment. As an example, we apply the derivative of the GDH sum rule to the calculation of the magnetic moment in QED and reproduce the famous Schwinger's correction from a tree-level cross-section calcualation. As far as the nucleon p...
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.
Cukras, Janusz; Kauczor, Joanna; Norman, Patrick; Rizzo, Antonio; Rikken, Geert L J A; Coriani, Sonia
2016-05-21
A computational protocol for magneto-chiral dichroism and magneto-chiral birefringence dispersion is presented within the framework of damped response theory, also known as complex polarization propagator theory, at the level of time-dependent Hartree-Fock and time-dependent density functional theory. Magneto-chiral dichroism and magneto-chiral birefringence spectra in the (resonant) frequency region below the first ionization threshold of R-methyloxirane and l-alanine are presented and compared with the corresponding results obtained for both the electronic circular dichroism and the magnetic circular dichroism. The additional information content yielded by the magneto-chiral phenomena, as well as their potential experimental detectability for the selected species, is discussed.
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
Feng, Sheng-Qin; Sun, Fei; Zhong, Yang; Yin, Zhong-Bao
2016-01-01
It was pointed out that the Chiral Magnetic Effect is a process of charge separation with respect to the reaction plane. There is one kind of phenomenon of gauge field configurations with nonzero topological charge, which can be a sphaleron in the QCD vacuum. At high temperatures, one expects that the sphaleron process is a dominant process. One finds that left-handed quarks will become right-handed quarks, and right-handed quarks will remain right-handed in a region with negative topological charge. The strong magnetic field produced in relativistic heavy-ion collisions interacts with the magnetic moment of the quarks and locates the spins of quarks with positive (negative) electric charge to be parallel (anti-parallel) to the field direction. The Chiral Separation Effect is a similar effect in which the occurrence of a vector charge, e.g. electric charge, causes a separation of chiralities. We calculate the chiral separation effects during RHIC and LHC energy regions by studying the detailed chiral charge s...
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...
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.
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...
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...
Regulator Artifacts in Uniform Matter for Chiral Interactions
Dyhdalo, A; Hebeler, K; Tews, I
2016-01-01
Regulator functions applied to two- and three-nucleon forces are a necessary ingredient in many-body calculations based on chiral effective field theory interactions. These interactions have been developed recently with a variety of different cutoff forms, including regulating both the momentum transfer (local) and the relative momentum (nonlocal). While in principle any regulator that suppresses high momentum modes can be employed, in practice artifacts are inevitable in current power counting schemes. Artifacts from particular regulators may cause significant distortions of the physics or may affect many-body convergence rates, so understanding their nature is important. Here we characterize the differences between cutoff effects using uniform matter at Hartree-Fock and second-order in the interaction as a testbed. This provides a clean laboratory to isolate phase-space effects of various regulators on both two- and three-nucleon interactions. We test the normal-ordering approximation for three-nucleon forc...
Barik, N; Mohanty, D K; Panda, P K; Frederico, T
2013-01-01
We have calculated the properties of nuclear matter in a self-consistent manner with quark-meson coupling mechanism incorporating structure of nucleons in vacuum through a relativistic potential model; where the dominant confining interaction for the free independent quarks inside a nucleon, is represented by a phenomenologically average potential in equally mixed scalar-vector harmonic form. Corrections due to spurious centre of mass motion as well as those due to other residual interactions such as the one gluon exchange at short distances and quark-pion coupling arising out of chiral symmetry restoration; have been considered in a perturbation manner to obtain the nucleon mass in vacuum. The nucleon-nucleon interaction in nuclear matter is then realized by introducing additional quark couplings to sigma and omega mesons through mean field approximations. The relevant parameters of the interaction are obtained self consistently while realizing the saturation properties such as the binding energy, pressure a...
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).
Barik, N.; Mishra, R. N.; Mohanty, D. K.; Panda, P. K.; Frederico, T.
2013-07-01
We have calculated the properties of nuclear matter in a self-consistent manner with a quark-meson coupling mechanism incorporating the structure of nucleons in vacuum through a relativistic potential model; where the dominant confining interaction for the free independent quarks inside a nucleon is represented by a phenomenologically average potential in equally mixed scalar-vector harmonic form. Corrections due to spurious center of mass motion as well as those due to other residual interactions, such as the one gluon exchange at short distances and quark-pion coupling arising out of chiral symmetry restoration, have been considered in a perturbative manner to obtain the nucleon mass in vacuum. The nucleon-nucleon interaction in nuclear matter is then realized by introducing additional quark couplings to σ and ω mesons through mean field approximations. The relevant parameters of the interaction are obtained self-consistently while realizing the saturation properties such as the binding energy, pressure, and compressibility of the nuclear matter. We also discuss some implications of chiral symmetry in nuclear matter along with the nucleon and nuclear σ term and the sensitivity of nuclear matter binding energy with variations in the light quark mass.
Magnetic moments of the nucleon octet in a relativistic quark model with chiral symmetry
Barik, N.; Dash, B.K.
1986-11-01
Incorporating the lowest-order pionic correction, the magnetic moments of the nucleon octet have been calculated in a chiral potential model. The potential, representing phenomenologically the nonperturbative gluon interactions including gluon self-couplings, is chosen with equally mixed scalar and vector parts in harmonic form. The results are in reasonable agreement with experiment.
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.
Formation of disoriented chiral condensates in relativistic heavy-ion collisions
Ajit M Srivastava
2000-07-01
We present a brief review of the subject of disoriented chiral condensates (DCC). We describe the conventional scenarios for the formation of DCC which have been proposed in the literature. Observable signals, such as ﬂuctuations in neutral to charged pion ratio, are discussed. We then discuss a novel scenario for DCC formation, recently proposed by us, where the entire region of hot partons can get converted into a single large DCC. Our arguments suggest that formation of such large DCC is unlikely in the collision of heavy nuclei, and ultra-high energy hadronic collisions may be better suited for this.
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.
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}.
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.
Toyokawa, Masakazu; Matsumoto, Takuma; Minomo, Kosho; Ogata, Kazuyuki; Kohno, Michio
2015-01-01
We investigate the effects of chiral three-nucleon force (3NF) on proton scattering at 65 MeV and $^{4}$He scattering at 72 MeV/nucleon from heavier targets, using the standard microscopic framework composed of the Brueckner-Hartree-Fock (BHF) method and the $g$-matrix folding model. For nuclear matter, the $g$ matrix is evaluated from chiral two-nucleon force (2NF) of N$^{3}$LO and chiral 3NF of NNLO by using the BHF method. Since the $g$ matrix thus obtained is numerical and nonlocal, an optimum local form is determined from the on-shell and near-on-shell components of $g$ matrix that are important for elastic scattering. For elastic scattering, the optical potentials are calculated by folding the local chiral $g$ matrix with projectile and target densities. This microscopic framework reproduces the experimental data without introducing any adjustable parameter. Chiral-3NF effects are small for proton scattering, but sizable for $^{4}$He scattering at middle angles where the data are available. Chiral 3NF, ...
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
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.
Rizzo, Antonio; Agren, Hans
2013-01-28
We present a systematic computational study of circular intensity difference (CID) in electric-field-induced second harmonic generation (EFISHG) of some representative chiral natural amino acids (Alanine, Arginine, Aspartic Acid, Cysteine and Tryptophan), taking into account the electric-dipole, electric-quadrupole and magnetic-dipole interactions. The calculations are performed by applying cubic response theory at both Hartree-Fock and Density Functional theory levels, the latter with the popular Becke-three parameters, Lee, Yang and Parr (B3LYP) functional. Special focus is given to the basis set, electron correlation and origin dependence of the properties. The full set of molecular parameters defined by Lam and Thirunamachandran in their reference theoretical paper published in 1982 [J. Chem. Phys., 1982, 77, 3810] is obtained and discussed. This permits the prediction of the CID observable for different possible experimental setups.
Chiral and U(1) axial symmetry restoration in linear sigma models with two quark flavors
Michalski, S
2006-01-01
We study the restoration of chiral symmetry in linear sigma models with two quark flavors. The models taken into consideration have a U(2) x U(2) and an O(N) internal symmetry. The physical mesons of these models are sigma, pion, \\eta and a_0 where the latter two are not present in the O(N) model. Including two-loop contributions through sunset graphs we calculate the temperature behavior of the order parameter and the masses for explicit chiral symmetry breaking with and without a U(1) axial anomaly. Decay threshold effects introduced by the sunset graphs alter the temperature dependence of the condensate and consequently that of the masses as well. Chiral symmetry tends to be restored at higher temperatures in the two-loop approximation than in the Hartree-Fock approximation. To model a dynamical restoration of the U(1) axial symmetry we imply a temperature-dependent anomaly parameter that sharply drops at about 175 MeV. This triggers the restoration of chiral symmetry before the full symmetry is restored a...
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.
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...
First-principles calculations on double-walled inorganic nanotubes with hexagonal chiralities
Zhukovskii, Yuri F [Institute of Solid State Physics, University of Latvia, 8 Kengaraga Str., LV-1063, Riga (Latvia); Evarestov, Robert A; Bandura, Andrei V; Losev, Maxim V, E-mail: quantzh@latnet.lv [Department of Quantum Chemistry, St. Petersburg State University, 26 Universitetsky Ave., 198504, Petrodvorets (Russian Federation)
2011-06-23
The two sets of commensurate double-walled boron nitride and titania hexagonally-structured nanotubes (DW BN and TiO{sub 2} NTs) possessing either armchair- or zigzag-type chiralities have been considered, i.e., (n{sub 1},n{sub 1})-(n{sub 2},n{sub 2}) or (n{sub 1},0)-(n{sub 2},0), respectively. For symmetry analysis of these nanotubes, the line symmetry groups for one-periodic (1D) nanostructures with rotohelical symmetry have been applied. To analyze the structural and electronic properties of hexagonal DW NTs, a series of large-scale ab initio DFT-LCAO calculations have been performed using the hybrid Hartree-Fock/Kohn-Sham exchange-correlation functional PBE0 (as implemented in CRYSTAL-09 code). To establish the optimal inter-shell distances within DW NTs corresponding to the minima of calculated total energy, the chiral indices n{sub 1} and n{sub 2} of the constituent single-walled (SW) nanotubes have been successively varied.
Nuclear matter saturation with chiral three-nucleon interactions fitted to light nuclei properties
Logoteta, Domenico; Bombaci, Ignazio; Kievsky, Alejandro
2016-07-01
The energy per particle of symmetric nuclear matter and pure neutron matter is calculated using the many-body Brueckner-Hartree-Fock approach and employing the Chiral Next-to-next-to-next-to leading order (N3LO) nucleon-nucleon (NN) potential, supplemented with various parametrizations of the Chiral Next-to-next-to leading order (N2LO) three-nucleon interaction. Such combination is able to reproduce several observables of the physics of light nuclei for suitable choices of the parameters entering in the three-nucleon interaction. We find that some of these parametrizations provide a satisfactory saturation point of symmetric nuclear matter and values of the symmetry energy and its slope parameter L in very good agreement with those extracted from various nuclear experimental data. Thus, our results represent a significant step toward a unified description of few- and many-body nuclear systems starting from two- and three-nucleon interactions based on the symmetries of QCD.
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.)
Sen, Srimoyee
2016-01-01
We study shock waves in relativistic chiral matter. We argue that the conventional Rankine- Hugoinot relations are modified due to the presence of chiral transport phenomena. We show that the entropy discontinuity in a weak shock wave is linearly proportional to the pressure discontinuity when the effect of chiral transport becomes sufficiently large. We also show that rarefaction shock waves, which do not exist in usual nonchiral fluids, can appear in chiral matter. These features are exemplified by shock propagation in dense neutrino matter in the hydrodynamic regime.
Kalaydzhyan, Tigran
2014-01-01
We argue that the strongly coupled quark-gluon plasma formed at LHC and RHIC can be considered as a chiral superfluid. The "normal" component of the fluid is the thermalized matter in common sense, while the "superfluid" part consists of long wavelength (chiral) fermionic states moving independently. We use the bosonization procedure with a finite cut-off and obtain a dynamical axion-like field out of the chiral fermionic modes. Then we use relativistic hydrodynamics for macroscopic description of the effective theory obtained after the bosonization. Finally, solving the hydrodynamic equations in gradient expansion, we find that in the presence of external electromagnetic fields or rotation the motion of the "superfluid" component gives rise to the chiral magnetic, chiral vortical, chiral electric and dipole wave effects. Latter two effects are specific for a two-component fluid, which provides us with crucial experimental tests of the model.
Nuclear matter properties from local chiral interactions with $\\Delta$ isobar intermediate states
Logoteta, Domenico; Kievsky, Alejandro
2016-01-01
Using two-nucleon and three-nucleon interactions derived in the framework of chiral perturbation theory (ChPT) with and without the explicit $\\Delta$ isobar contributions, we calculate the energy per particle of symmetric nuclear matter and pure neutron matter in the framework of the microscopic Brueckner-Hartree-Fock approach. In particular, we present for the first time nuclear matter calculations using the new fully local in coordinate-space two-nucleon interaction at the next-to-next-to-next-to-leading-order (N3LO) of ChPT with $\\Delta$ isobar intermediate states (N3LO$\\Delta$) recently developed by Piarulli et al. [arXiv:1606:06335]. We find that using this N3LO$\\Delta$ potential, supplemented with a local N2LO three-nucleon interaction with explicit $\\Delta$ isobar degrees of freedom, it is possible to obtain a satisfactory saturation point of symmetric nuclear matter. For this combination of two- and three-nucleon interactions we also calculate the nuclear symmetry energy and we compare our results wit...
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.
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
Nuclear matter properties from local chiral interactions with Δ isobar intermediate states
Logoteta, Domenico; Bombaci, Ignazio; Kievsky, Alejandro
2016-12-01
Using two-nucleon and three-nucleon interactions derived in the framework of chiral perturbation theory (ChPT) with and without the explicit Δ isobar contributions, we calculate the energy per particle of symmetric nuclear matter and pure neutron matter in the framework of the microscopic Brueckner-Hartree-Fock approach. In particular, we present for the first time nuclear matter calculations using the new fully local in coordinate-space two-nucleon interaction at the next-to-next-to-next-to-leading-order (N3LO) of ChPT with Δ isobar intermediate states (N 3 LO Δ ) recently developed by Piarulli et al. [arXiv:1606.06335]. We find that using this N 3 LO Δ potential, supplemented with a local N2LO three-nucleon interaction with explicit Δ isobar degrees of freedom, it is possible to obtain a satisfactory saturation point of symmetric nuclear matter. For this combination of two- and three-nucleon interactions we also calculate the nuclear symmetry energy and we compare our results with the empirical constraints on this quantity obtained using the excitation energies to isobaric analog states in nuclei and using experimental data on the neutron skin thickness of heavy nuclei, finding a very good agreement in all the considered nucleonic density range. In addition, we find that the explicit inclusion of Δ isobars diminishes the strength of the three-nucleon interactions needed to get a good saturation point of symmetric nuclear matter. We also compare the results of our calculations with those obtained by other research groups using chiral nuclear interactions with different many-body methods, finding in many cases a very satisfactory agreement.
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
Strange stars at finite temperature
Ray, Subharthi; Bagchi, Manjari; Dey, Jishnu; Dey, Mira
2006-03-01
We calculate strange star properties, using large Nc approximation with built-in chiral symmetry restoration (CSM). We used a relativistic Hartree Fock meanfield approximation method, using a modi.ed Richardson potential with two scale parameters Λ and Λ', to find a new set of equation of state (EOS) for strange quark matter. We take the effect of temperature (T) on gluon mass, in addition to the usual density dependence, and find that the transition T from hadronic matter to strange matter is 80 MeV. Therefore formation of strange stars may be the only signal for formation of QGP with asymptotic freedom (AF) and CSM.
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.
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.
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.
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.
$L^2$ 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.
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)
Nonequilibrium chiral perturbation theory and disoriented chiral condensates
Nicola, A G
1999-01-01
We analyse the extension of Chiral Perturbation Theory to describe a meson gas out of thermal equilibrium. For that purpose, we let the pion decay constant be a time-dependent function and work within the Schwinger-Keldysh contour technique. A useful connection with curved space-time QFT allows to consistently renormalise the model, introducing two new low-energy constants in the chiral limit. We discuss the applicability of our approach within a Relativistic Heavy-Ion Collision environment. In particular, we investigate the formation of Disoriented Chiral Condensate domains in this model, via the parametric resonance mechanism.
Quark structure of chiral solitons
Diakonov, D
2004-01-01
There is a prejudice that the chiral soliton model of baryons is something orthogonal to the good old constituent quark models. In fact, it is the opposite: the spontaneous chiral symmetry breaking in strong interactions explains the appearance of massive constituent quarks of small size thus justifying the constituent quark models, in the first place. Chiral symmetry ensures that constituent quarks interact very strongly with the pseudoscalar fields. The ``chiral soliton'' is another word for the chiral field binding constituent quarks. We show how the old SU(6) quark wave functions follow from the ``soliton'', however, with computable relativistic corrections and additional quark-antiquark pairs. We also find the 5-quark wave function of the exotic baryon Theta+.
Barik, N.; Dash, B.K.
1986-04-01
Under the assumption that baryons are an assembly of independent quarks, confined in a first approximation by an effective potential U(r) = 1/2(1+..gamma../sup 0/)(ar/sup 2/+V/sub 0/ ) which presumably represents the nonperturbative gluon interactions, the mass spectrum of the low-lying ground-state baryons has been calculated by considering perturbatively the contributions of the residual quark-pion coupling arising out of the requirement of chiral symmetry and that of the quark-gluon coupling due to one-gluon exchange over and above the necessary center-of-mass correction. The physical masses of the baryons so obtained agree quite well with the corresponding experimental value. The strong coupling constant ..cap alpha../sub c/ = 0.58 required here to describe the QCD mass splittings is quite consistent with the idea of treating one-gluon-exchange effects in lowest-order perturbation theory.
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.
Chiral heat wave and mixing of magnetic, vortical and heat waves in chiral media
Chernodub, M.N. [CNRS, Laboratoire de Mathématiques et Physique Théorique,Université de Tours, 37200 (France); Soft Matter Physics Laboratory, Far Eastern Federal University,Sukhanova 8, Vladivostok (Russian Federation); Department of Physics and Astronomy, University of Gent,Krijgslaan 281, S9, Gent (Belgium)
2016-01-18
We show that a hot rotating fluid of relativistic chiral fermions possesses a new gapless collective mode associated with coherent propagation of energy density and chiral density waves along the axis of rotation. This mode, which we call the Chiral Heat Wave, emerges due to a mixed gauge-gravitational anomaly. At finite density the Chiral Heat Wave couples to the Chiral Vortical Wave while in the presence of an external magnetic field it mixes with the Chiral Magnetic Wave. The coupling of the Chiral Magnetic and Chiral Vortical Waves is also demonstrated. We find that the coupled waves — which are coherent fluctuations of the vector, axial and energy currents — have generally different velocities compared to the velocities of the individual waves.
Explicit chiral symmetry breaking in Gross-Neveu type models
Boehmer, Christian
2011-07-25
This thesis is devoted to the study of a 1+1-dimensional, fermionic quantum field theory with Lagrangian L= anti {psi}i{gamma}{sup {mu}}{partial_derivative}{sub {mu}}{psi}-m{sub 0} anti {psi}{psi}+(g{sup 2})/(2)(anti {psi}{psi}){sup 2}+(G{sup 2})/(2)(anti {psi}i{gamma}{sub 5}{psi}){sup 2} in the limit of an infinite number of flavors, using semiclassical methods. The main goal of the present work was to see what changes if we allow for explicit chiral symmetry breaking, either by a bare mass term, or a splitting of the scalar and pseudo-scalar coupling constants, or both. In the first case, this becomes the massive NJL{sub 2} model. In the 2nd and 3rd cases we are dealing with a model largely unexplored so far. The first half of this thesis deals with the massive NJL{sub 2} model. Before attacking the phase diagram, it was necessary to determine the baryons of the model. We have carried out full numerical Hartree-Fock calculations including the Dirac sea. The most important result is the first complete phase diagram of the massive NJL{sub 2} model in ({mu},T,{gamma}) space, where {gamma} arises from m{sub 0} through mass renormalization. In the 2nd half of the thesis we have studied a generalization of the massless NJL{sub 2} model with two different (scalar and pseudoscalar) coupling constants, first in the massless version. Renormalization of the 2 coupling constants leads to the usual dynamical mass by dynamical transmutation, but in addition to a novel {xi} parameter interpreted as chiral quenching parameter. As far as baryon structure is concerned, the most interesting result is the fact that the new baryons interpolate between the kink of the GN model and the massless baryon of the NJL{sub 2} model, always carrying fractional baryon number 1/2. The phase diagram of the massless model with 2 coupling constants has again been determined numerically. At zero temperature we have also investigated the massive, generalized GN model with 3 parameters. It is well
Demianski, Marek
2013-01-01
Relativistic Astrophysics brings together important astronomical discoveries and the significant achievements, as well as the difficulties in the field of relativistic astrophysics. This book is divided into 10 chapters that tackle some aspects of the field, including the gravitational field, stellar equilibrium, black holes, and cosmology. The opening chapters introduce the theories to delineate gravitational field and the elements of relativistic thermodynamics and hydrodynamics. The succeeding chapters deal with the gravitational fields in matter; stellar equilibrium and general relativity
Rho, Mannque
2008-01-01
This is the sequel to the first volume to treat in one effective field theory framework the physics of strongly interacting matter under extreme conditions. This is vital for understanding the high temperature phenomena taking place in relativistic heavy ion collisions and in the early Universe, as well as the high-density matter predicted to be present in compact stars. The underlying thesis is that what governs hadronic properties in a heat bath and/or a dense medium is hidden local symmetry which emerges from chiral dynamics of light quark systems and from the duality between QCD in 4D and
Theoretical Concepts for Ultra-Relativistic Heavy Ion Collisions
McLerran, Larry
2009-01-01
Various forms of matter may be produced in ultra-relativistic heavy ion collisions. These are the Quark Gluon Plasma, the Color Glass Condensate, the Glasma and Quarkyonic Matter. A novel effect that may be associated with topological charge fluctuations is the Chiral Magnetic Effect. I explain these concepts and explain how they may be seen in ultra-relativistic heavy ion collisions.
Nonrelativistic mean-field description of the deformation of Λ hypernuclei
无
2009-01-01
The deformations of light Λ hypernuclei are studied in an extended nonrelativistic deformed Skyrme-Hartree-Fock approach with realistic modern nucleonic Skyrme forces,pairing correlations,and a microscopical lambda-nucleon interaction derived from Brueckner-Hartree-Fock calculations.Compared to the large effect of an additional Λ particle on nuclear deformation in the light soft nuclei within relativistic mean field method,this effect is much smaller in the nonrelativistic mean-field approximation.
Gourlaouen, Christophe; Piquemal, Jean-Philip; Saue, Trond; Parisel, Olivier
2006-01-30
Hartree-Fock and DFT (B3LYP) nonrelativistic (scalar relativistic pseudopotentials for the metallic cation) and relativistic (molecular four-component approach coupled to an all-electron basis set) calculations are performed on a series of six nd10 (n+1)s0 [M(H2O)]p+ complexes to investigate their geometry, either planar C2v or nonplanar C(s). These complexes are, formally, entities originating from the complexation of a water molecule to a metallic cation: in the present study, no internal reorganization has been found, which ensures that the complexes can be regarded as a water molecule interacting with a metallic cation. For [Au(H2O)]+ and [Hg(H2O)]2+, it is observed that both electronic correlation and relativistic effects are required to recover the C(s) structures predicted by the four-component relativistic all-electron DFT calculations. However, including the zero-point energy corrections makes these shallow C(s) minima vanish and the systems become floppy. In all other systems, namely [Cu(H2O)]+, [Zn(H2O)]2+, [Ag(H2O)]+, and [Cd(H2O)]2+, all calculations predict a C2v geometry arising from especially flat potential energy surfaces related to the out-of-plane wagging vibration mode. In all cases, our computations point to the quasi-perfect transferability of the atomic pseudopotentials considered toward the molecular species investigated. A rationalization of the shape of the wagging potential energy surfaces (i.e., single well vs. double well) is proposed based on the Constrained Space Orbital Variation decompositions of the complexation energies. Any way of stabilizing the lowest unoccupied orbital of the metallic cation is expected to favor charge-transfer (from the highest occupied orbital(s) of the water ligand), covalence, and, consequently, C(s) structures. The CSOV complexation energy decompositions unambiguously reveal that such stabilizations are achieved by means of relativistic effects for [Au(H2O)]+, and, to a lesser extent, for [Hg(H2O)]2
Inoue, Yoshihisa
2004-01-01
Direct Asymmetric Photochemistry with Circularly Polarized Light, H. RauCoherent Laser Control of the Handedness of Chiral Molecules, P. Brumer and M. ShapiroMagnetochiral Anisotropy in Asymmetric Photochemistry, G.L.J.A.RikkenEnantiodifferentiating Photosensitized Reactions, Y. InoueDiastereodifferentiating Photoreactions, N. Hoffmann and J.-P. PeteChirality in Photochromism, Y. Yokoyama and M. SaitoChiral Photochemistry with Transition Metal Complexes, S. Sakaki and T. HamadaTemplate-Induced Enantioselective Photochemical Reactions in S
Beilinson, Alexander
2004-01-01
Chiral algebras form the primary algebraic structure of modern conformal field theory. Each chiral algebra lives on an algebraic curve, and in the special case where this curve is the affine line, chiral algebras invariant under translations are the same as well-known and widely used vertex algebras. The exposition of this book covers the following topics: the "classical" counterpart of the theory, which is an algebraic theory of non-linear differential equations and their symmetries; the local aspects of the theory of chiral algebras, including the study of some basic examples, such as the ch
Chiral Superfluidity for the Heavy Ion Collisions
Kalaydzhyan, T
2013-01-01
We argue that the strongly coupled quark-gluon plasma formed at LHC and RHIC can be considered as a chiral superfluid. The "normal" component of the fluid is the thermalized matter in common sense, while the "superfluid" part consists of long wavelength (chiral) fermionic states moving independently. We use the bosonization procedure with a finite cut-off and obtain a dynamical axion-like field out of the chiral fermionic modes. Then we use relativistic hydrodynamics for macroscopic description of the effective theory obtained after the bosonization. Finally, solving the hydrodynamic equations in gradient expansion, we find that in the presence of external electromagnetic fields the motion of the "superfluid" component gives rise to the chiral magnetic, chiral electric and dipole wave effects. Latter two effects are specific for a two-component fluid, which provides us with crucial experimental tests of the model. By considering probe quarks one can show that the fermionic spectrum at the intermediate tempera...
Kallin, Catherine; Berlinsky, John
2016-05-01
Chiral superconductivity is a striking quantum phenomenon in which an unconventional superconductor spontaneously develops an angular momentum and lowers its free energy by eliminating nodes in the gap. It is a topologically non-trivial state and, as such, exhibits distinctive topological modes at surfaces and defects. In this paper we discuss the current theory and experimental results on chiral superconductors, focusing on two of the best-studied systems, Sr2RuO4, which is thought to be a chiral triplet p-wave superconductor, and UPt3, which has two low-temperature superconducting phases (in zero magnetic field), the lower of which is believed to be chiral triplet f-wave. Other systems that may exhibit chiral superconductivity are also discussed. Key signatures of chiral superconductivity are surface currents and chiral Majorana modes, Majorana states in vortex cores, and the possibility of half-flux quantum vortices in the case of triplet pairing. Experimental evidence for chiral superconductivity from μSR, NMR, strain, polar Kerr effect and Josephson tunneling experiments are discussed.
Baryon form factors in chiral perturbation theory
Kubis, B; Kubis, Bastian; Meissner, Ulf-G.
2001-01-01
We analyze the electromagnetic form factors of the ground state baryon octet to fourth order in relativistic baryon chiral perturbation theory. Predictions for the \\Sigma^- charge radius and the \\Lambda-\\Sigma^0 transition moment are found to be in excellent agreement with the available experimental information. Furthermore, the convergence behavior of the hyperon charge radii is shown to be more than satisfactory.
Chiral scars in chaotic Dirac fermion systems.
Xu, Hongya; Huang, Liang; Lai, Ying-Cheng; Grebogi, Celso
2013-02-08
Do relativistic quantum scars in classically chaotic systems possess unique features that are not shared by nonrelativistic quantum scars? We report a class of relativistic quantum scars in massless Dirac fermion systems whose phases return to the original values or acquire a 2π change only after circulating twice about some classical unstable periodic orbits. We name such scars chiral scars, the successful identification of which has been facilitated tremendously by our development of an analytic, conformal-mapping-based method to calculate an unprecedentedly large number of eigenstates with high accuracy. Our semiclassical theory indicates that the physical origin of chiral scars can be attributed to a combined effect of chirality intrinsic to massless Dirac fermions and the geometry of the underlying classical orbit.
Luciano, Rezzolla
2013-01-01
Relativistic hydrodynamics is a very successful theoretical framework to describe the dynamics of matter from scales as small as those of colliding elementary particles, up to the largest scales in the universe. This book provides an up-to-date, lively, and approachable introduction to the mathematical formalism, numerical techniques, and applications of relativistic hydrodynamics. The topic is typically covered either by very formal or by very phenomenological books, but is instead presented here in a form that will be appreciated both by students and researchers in the field. The topics covered in the book are the results of work carried out over the last 40 years, which can be found in rather technical research articles with dissimilar notations and styles. The book is not just a collection of scattered information, but a well-organized description of relativistic hydrodynamics, from the basic principles of statistical kinetic theory, down to the technical aspects of numerical methods devised for the solut...
Experimental Overview of the Search for Chiral Effects at RHIC
Wang, Gang
2017-01-01
In high-energy heavy-ion collisions, various novel transport phenomena in local chiral domains result from the interplay of quantum anomalies with magnetic field and vorticity, and could survive the expansion of the fireball and be detected in experiments. Among these phenomena are the chiral magnetic effect, the chiral vortical effect and the chiral magnetic wave, the experimental searches for which have aroused extensive interest. This review will describe the current status of experimental studies at Relativistic Heavy Ion Collider at BNL, and outline the future work in experiment needed to eliminate the existing uncertainties in the interpretation of the data.
Experimental results on chiral magnetic and vortical effects
Wang, Gang
2016-01-01
Various novel transport phenomena in chiral systems result from the interplay of quantum anomalies with magnetic field and vorticity in high-energy heavy-ion collisions, and could survive the expansion of the fireball and be detected in experiments. Among them are the chiral magnetic effect, the chiral vortical effect and the chiral magnetic wave, the experimental searches for which have aroused extensive interest. The goal of this review is to describe the current status of experimental studies at Relativistic Heavy Ion Collider at BNL and the Large Hadron Collider at CERN, and to outline the future work in experiment needed to eliminate the existing uncertainties in the interpretation of the data.
Is the Chiral Vortical Effect Vanishing in Heavy Ion Collisions?
Landsteiner, Karl; Pena-Benitez, Francisco
2013-01-01
We study the frequency dependence of all the chiral vortical and magnetic conductivities for a relativistic chiral gas of free fermions and for a strongly coupled CFT with holographic dual in four dimensions. Both systems present gauge and gravitational anomalies and we compute their contribution to the conductivities. The chiral vortical conductivities and the chiral magnetic conductivity in the energy current show an unexpected frequency dependence in the form of a delta centered at zero frequency. We argue that this makes the CVE practically unobservable in heavy ion collisions. In the appendix we discuss why the CME seems to vanish in the consistent current for a particular implementation of the axial chemical potential.
Floss, H.G. [Univ. of Washington, Seattle, WA (United States)
1994-12-01
This paper deals with compounds that are chiral-at least in part, due to isotope substitution-and their use in tracing the steric course of enzyme reaction in vitro and in vivo. There are other applications of isotopically chiral compounds (for example, in analyzing the steric course of nonenzymatic reactions and in probing the conformation of biomolecules) that are important but they will not be discussed in this context.
Haba, Z
2009-02-01
We discuss relativistic diffusion in proper time in the approach of Schay (Ph.D. thesis, Princeton University, Princeton, NJ, 1961) and Dudley [Ark. Mat. 6, 241 (1965)]. We derive (Langevin) stochastic differential equations in various coordinates. We show that in some coordinates the stochastic differential equations become linear. We obtain momentum probability distribution in an explicit form. We discuss a relativistic particle diffusing in an external electromagnetic field. We solve the Langevin equations in the case of parallel electric and magnetic fields. We derive a kinetic equation for the evolution of the probability distribution. We discuss drag terms leading to an equilibrium distribution. The relativistic analog of the Ornstein-Uhlenbeck process is not unique. We show that if the drag comes from a diffusion approximation to the master equation then its form is strongly restricted. The drag leading to the Tsallis equilibrium distribution satisfies this restriction whereas the one of the Jüttner distribution does not. We show that any function of the relativistic energy can be the equilibrium distribution for a particle in a static electric field. A preliminary study of the time evolution with friction is presented. It is shown that the problem is equivalent to quantum mechanics of a particle moving on a hyperboloid with a potential determined by the drag. A relation to diffusions appearing in heavy ion collisions is briefly discussed.
Sahoo, Raghunath
2016-01-01
This lecture note covers Relativistic Kinematics, which is very useful for the beginners in the field of high-energy physics. A very practical approach has been taken, which answers "why and how" of the kinematics useful for students working in the related areas.
Sekizawa, Kazuyuki
2016-01-01
Background: Multinucleon transfer (MNT) and quasifission (QF) processes are dominant processes in low-energy collisions of two heavy nuclei. They are expected to be useful to produce neutron-rich unstable nuclei. Nuclear dynamics leading to these processes depends sensitively on nuclear properties such as deformation and shell structure. Purpose: We elucidate reaction mechanisms of MNT and QF processes involving heavy deformed nuclei, making detailed comparisons between microscopic TDHF calculations and measurements for $^{64}$Ni+$^{238}$U reaction. Methods: Three-dimensional Skyrme-TDHF calculations are performed. Particle-number projection method is used to evaluate MNT cross sections from the TDHF wave function after collision. Results: Fragment masses, total kinetic energy (TKE), scattering angle, contact time, and MNT cross sections are investigated for $^{64}$Ni+$^{238}$U reaction. They show reasonable agreements with measurements. At small impact parameters, collision dynamics depends sensitively on th...
Adachi, H; Kawai, J
2006-01-01
Molecular-orbital calculations for materials design such as alloys, ceramics, and coordination compounds are now possible for experimentalists. Molecuar-orbital calculations for the interpretation of chemical effect of spectra are also possible for experimentalists. The most suitable molecular-orbital calculation method for these purpose is the DV-Xa method, which is robust in such a way that the calculation converges to a result even if the structure of the molecule or solid is impossible in the pressure and temperature ranges on earth. This book specially addresses the methods to design novel materials and to predict the spectralline shape of unknown materials using the DV-Xa molecular-orbital method, but is also useful for those who want to calculate electronic structures of materials using any kind of method.
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.
Papajak, Ewa; Truhlar, Donald G
2011-01-11
We present sets of convergent, partially augmented basis set levels corresponding to subsets of the augmented "aug-cc-pV(n+d)Z" basis sets of Dunning and co-workers. We show that for many molecular properties a basis set fully augmented with diffuse functions is computationally expensive and almost always unnecessary. On the other hand, unaugmented cc-pV(n+d)Z basis sets are insufficient for many properties that require diffuse functions. Therefore, we propose using intermediate basis sets. We developed an efficient strategy for partial augmentation, and in this article, we test it and validate it. Sequentially deleting diffuse basis functions from the "aug" basis sets yields the "jul", "jun", "may", "apr", etc. basis sets. Tests of these basis sets for Møller-Plesset second-order perturbation theory (MP2) show the advantages of using these partially augmented basis sets and allow us to recommend which basis sets offer the best accuracy for a given number of basis functions for calculations on large systems. Similar truncations in the diffuse space can be performed for the aug-cc-pVxZ, aug-cc-pCVxZ, etc. basis sets.
Zakharov V.I.
2015-01-01
Full Text Available We review briefly properties of chiral liquids, or liquids with massless fermionic constituents. We concentrate on three effects, namely, the low ratio of viscosity η to entropy density s, chiral magnetic and vortical effects. We sketch standard derivations of these effects in the hydrodynamic approximation and then concentrate on possibile unifying approach which is based on consideration of the (anomalously conserved axial current. The point is that the conservation of chirality is specific for the microscopic, field-theoretic description of massless fermions and their interactions. On the macroscopic side, the standard hydrodynamic equations are not consistent, generally speaking, with conservation of a helical macroscopic motion. Imposing extra constraints on the hydrodynamics might resolve this “clash-of-symmetries” paradox.
Hakim, Rémi
1994-01-01
Il existe à l'heure actuelle un certain nombre de théories relativistes de la gravitation compatibles avec l'expérience et l'observation. Toutefois, la relativité générale d'Einstein fut historiquement la première à fournir des résultats théoriques corrects en accord précis avec les faits.
Jones, Bernard J. T.; Markovic, Dragoljub
1997-06-01
Preface; Prologue: Conference overview Bernard Carr; Part I. The Universe At Large and Very Large Redshifts: 2. The size and age of the Universe Gustav A. Tammann; 3. Active galaxies at large redshifts Malcolm S. Longair; 4. Observational cosmology with the cosmic microwave background George F. Smoot; 5. Future prospects in measuring the CMB power spectrum Philip M. Lubin; 6. Inflationary cosmology Michael S. Turner; 7. The signature of the Universe Bernard J. T. Jones; 8. Theory of large-scale structure Sergei F. Shandarin; 9. The origin of matter in the universe Lev A. Kofman; 10. New guises for cold-dark matter suspects Edward W. Kolb; Part II. Physics and Astrophysics Of Relativistic Compact Objects: 11. On the unification of gravitational and inertial forces Donald Lynden-Bell; 12. Internal structure of astrophysical black holes Werner Israel; 13. Black hole entropy: external facade and internal reality Valery Frolov; 14. Accretion disks around black holes Marek A. Abramowicz; 15. Black hole X-ray transients J. Craig Wheeler; 16. X-rays and gamma rays from active galactic nuclei Roland Svensson; 17. Gamma-ray bursts: a challenge to relativistic astrophysics Martin Rees; 18. Probing black holes and other exotic objects with gravitational waves Kip Thorne; Epilogue: the past and future of relativistic astrophysics Igor D. Novikov; I. D. Novikov's scientific papers and books.
Chiral Nanoscience and Nanotechnology
Dibyendu S. Bag; T.C. Shami; K.U. Bhasker Rao
2008-01-01
The paper reviews nanoscale science and technology of chiral molecules/macromolecules-under twosubtopics-chiral nanotechnology and nano-chiral technology. Chiral nanotechnology discusses thenanotechnology, where molecular chirality plays a role in the properties of materials, including molecularswitches, molecular motors, and other molecular devices; chiral supramolecules and self-assembled nanotubesand their functions are also highlighted. Nano-chiral technology describes the nanoscale appr...
Laminar and Turbulent Dynamos in Chiral Magnetohydrodynamics. I. Theory
Rogachevskii, Igor; Ruchayskiy, Oleg; Boyarsky, Alexey; Fröhlich, Jürg; Kleeorin, Nathan; Brandenburg, Axel; Schober, Jennifer
2017-09-01
The magnetohydrodynamic (MHD) description of plasmas with relativistic particles necessarily includes an additional new field, the chiral chemical potential associated with the axial charge (i.e., the number difference between right- and left-handed relativistic fermions). This chiral chemical potential gives rise to a contribution to the electric current density of the plasma (chiral magnetic effect). We present a self-consistent treatment of the chiral MHD equations, which include the back-reaction of the magnetic field on a chiral chemical potential and its interaction with the plasma velocity field. A number of novel phenomena are exhibited. First, we show that the chiral magnetic effect decreases the frequency of the Alfvén wave for incompressible flows, increases the frequencies of the Alfvén wave and of the fast magnetosonic wave for compressible flows, and decreases the frequency of the slow magnetosonic wave. Second, we show that, in addition to the well-known laminar chiral dynamo effect, which is not related to fluid motions, there is a dynamo caused by the joint action of velocity shear and chiral magnetic effect. In the presence of turbulence with vanishing mean kinetic helicity, the derived mean-field chiral MHD equations describe turbulent large-scale dynamos caused by the chiral alpha effect, which is dominant for large fluid and magnetic Reynolds numbers. The chiral alpha effect is due to an interaction of the chiral magnetic effect and fluctuations of the small-scale current produced by tangling magnetic fluctuations (which are generated by tangling of the large-scale magnetic field by sheared velocity fluctuations). These dynamo effects may have interesting consequences in the dynamics of the early universe, neutron stars, and the quark–gluon plasma.
Vector Meson Masses in Chiral Perturbation Theory
Bijnens, J; Talavera, P
1997-01-01
We discuss the vector meson masses within the context of Chiral Perturbation Theory performing an expansion in terms of the momenta, quark masses and 1/Nc. We extend the previous analysis to include isospin breaking effects and also include up to order p^4. We discuss vector meson chiral perturbation theory in some detail and present a derivation from a relativistic lagrangian. The unknown coefficients are estimated in various ways. We also discuss the relevance of electromagnetic corrections and the implications of the present calculation for the determination of quark masses.
On Chiral Space Groups and Chiral Molecules
无
2003-01-01
This note explains the relationship (as well as the absence of a relationship) between chiral space groups and chiral molecules (which have absolute configurations). For a chiral molecule, which must crystallize in a chiral space group, the outcome of the absolute configuration determination must be linked to some other properties of the chiral crystal such as its optical activity for the observation to the relevant.
On Chiral Space Groups and Chiral Molecules
NgSeikWng; HUSheng－Zhi
2003-01-01
This note explains the relationship (as well as the absence of a relationship) between chiral space groups and chiral molecules (which have absolute configurations).For a chiral molecule,which must crystallize in a chiral space group,the outcome of the absolute configuration determination must be linked to some other properties of the chiral crystal such as its optical activity for the observation to the relevant.
Chiral dynamics and peripheral transverse densities
Granados, Carlos G. [Uppsala University (Sweden); Weiss, Christian [JLAB, Newport News, VA (United States)
2014-01-01
In the partonic (or light-front) description of relativistic systems the electromagnetic form factors are expressed in terms of frame-independent charge and magnetization densities in transverse space. This formulation allows one to identify the chiral components of nucleon structure as the peripheral densities at transverse distances b = O(M{sub {pi}}{sup -1}) and compute them in a parametrically controlled manner. A dispersion relation connects the large-distance behavior of the transverse charge and magnetization densities to the spectral functions of the Dirac and Pauli form factors near the two--pion threshold at timelike t = 4 M{ sub {pi}}{sup 2}, which can be computed in relativistic chiral effective field theory. Using the leading-order approximation we (a) derive the asymptotic behavior (Yukawa tail) of the isovector transverse densities in the "chiral" region b = O(M{sub {pi}}{sup -1}) and the "molecular" region b = O(M{sub N}{sup 2}/M{sub {pi}}{sup 3}); (b) perform the heavy-baryon expansion of the transverse densities; (c) explain the relative magnitude of the peripheral charge and magnetization densities in a simple mechanical picture; (d) include Delta isobar intermediate states and study the peripheral transverse densities in the large-N{ sub c} limit of QCD; (e) quantify the region of transverse distances where the chiral components of the densities are numerically dominant; (f) calculate the chiral divergences of the b{sup 2}-weighted moments of the isovector transverse densities (charge and anomalous magnetic radii) in the limit M{sub {pi}} -> 0 and determine their spatial support. Our approach provides a concise formulation of the spatial structure of the nucleon's chiral component and offers new insights into basic properties of the chiral expansion. It relates the information extracted from low-t elastic form factors to the generalized parton distributions probed in peripheral high-energy scattering processes.
Chiral charge erasure via thermal fluctuations of magnetic helicity
Long, Andrew J. [Kavli Institute for Cosmological Physics, University of Chicago,Chicago, Illinois 60637 (United States); Sabancilar, Eray [Institut de Théorie des Phénoménes Physiques, Ecole Polytechnique Fédérale de Lausanne,CH-1015 Lausanne (Switzerland)
2016-05-11
We consider a relativistic plasma of fermions coupled to an Abelian gauge field and carrying a chiral charge asymmetry, which might arise in the early Universe through baryogenesis. It is known that on large length scales, λ≳1/(αμ{sub 5}), the chiral anomaly opens an instability toward the erasure of chiral charge and growth of magnetic helicity. Here the chemical potential μ{sub 5} parametrizes the chiral asymmetry and α is the fine-structure constant. We study the process of chiral charge erasure through the thermal fluctuations of magnetic helicity and contrast with the well-studied phenomenon of Chern-Simons number diffusion. Through the fluctuation-dissipation theorem we estimate the amplitude and time scale of helicity fluctuations on the length scale λ, finding δ H∼λT and τ∼αλ{sup 3}T{sup 2} for a relativistic plasma at temperature T. We argue that the presence of a chiral asymmetry allows the helicity to grow diffusively for a time t∼T{sup 3}/(α{sup 5}μ{sub 5}{sup 4}) until it reaches an equilibrium value H∼μ{sub 5}T{sup 2}/α, and the chiral asymmetry is partially erased. If the chiral asymmetry is small, μ{sub 5}
Chiral charge erasure via thermal fluctuations of magnetic helicity
Long, Andrew J.; Sabancilar, Eray
2016-05-01
We consider a relativistic plasma of fermions coupled to an Abelian gauge field and carrying a chiral charge asymmetry, which might arise in the early Universe through baryogenesis. It is known that on large length scales, λ gtrsim 1/(αμ5), the chiral anomaly opens an instability toward the erasure of chiral charge and growth of magnetic helicity. Here the chemical potential μ5 parametrizes the chiral asymmetry and α is the fine-structure constant. We study the process of chiral charge erasure through the thermal fluctuations of magnetic helicity and contrast with the well-studied phenomenon of Chern-Simons number diffusion. Through the fluctuation-dissipation theorem we estimate the amplitude and time scale of helicity fluctuations on the length scale λ, finding δScript H ~ λT and τ ~ αλ3T2 for a relativistic plasma at temperature T. We argue that the presence of a chiral asymmetry allows the helicity to grow diffusively for a time t ~ T3/(α5μ54) until it reaches an equilibrium value Script H ~ μ5T2/α, and the chiral asymmetry is partially erased. If the chiral asymmetry is small, μ5 < T/α, this avenue for chiral charge erasure is found to be slower than the chiral magnetic effect for which t ~ T/(α3μ52). This mechanism for chiral charge erasure can be important for the hypercharge sector of the Standard Model as well as extensions including U(1) gauge interactions, such as asymmetric dark matter models.
Relativistic and non-relativistic geodesic equations
Giambo' , R.; Mangiarotti, L.; Sardanashvily, G. [Camerino Univ., Camerino, MC (Italy). Dipt. di Matematica e Fisica
1999-07-01
It is shown that any dynamic equation on a configuration space of non-relativistic time-dependent mechanics is associated with connections on its tangent bundle. As a consequence, every non-relativistic dynamic equation can be seen as a geodesic equation with respect to a (non-linear) connection on this tangent bundle. Using this fact, the relationships between relativistic and non-relativistic equations of motion is studied.
Cameron, R.P.; Cameron, J. A.; Barnett, S. M.
2016-01-01
We explain that Stegosaurus exhibited exterior chirality and observe that the largest plate in particular of USNM 4394, USNM 4714, DMNS 2818 and NHMUK R36730 appears to have tilted to the right rather than to the left in each case. Several instances in which Stegosaurus specimens have been confused with their distinct, hypothetical mirror-image forms are highlighted. We believe our findings to be consistent with the hypothesis that Stegosaurus's plates acted primarily as display structures. A...
A NEW EQUATION OF STATE FOR NEUTRON STAR MATTER WITH NUCLEI IN THE CRUST AND HYPERONS IN THE CORE
Miyatsu, Tsuyoshi [Department of Physics, Soongsil University, Seoul 156-743 (Korea, Republic of); Yamamuro, Sachiko; Nakazato, Ken' ichiro, E-mail: tmiyatsu@ssu.ac.kr [Department of Physics, Faculty of Science and Technology, Tokyo University of Science, 2641 Yamazaki, Noda, Chiba 278-8510 (Japan)
2013-11-01
The equation of state for neutron stars in a wide-density range at zero temperature is constructed. The chiral quark-meson coupling model within relativistic Hartree-Fock approximation is adopted for uniform nuclear matter. The coupling constants are determined so as to reproduce the experimental data of atomic nuclei and hypernuclei. In the crust region, nuclei are taken into account within the Thomas-Fermi calculation. All octet baryons are considered in the core region, while only Ξ{sup –} appears in neutron stars. The resultant maximum mass of neutron stars is 1.95 M{sub ☉}, which is consistent with the constraint from the recently observed massive pulsar, PSR J1614-2230.
A new equation of state for neutron star matter with nuclei in the crust and hyperons in the core
Miyatsu, Tsuyoshi; Nakazato, Ken'ichiro
2013-01-01
The equation of state for neutron stars in a wide-density range at zero temperature is constructed. The chiral quark-meson coupling model within relativistic Hartree-Fock approximation is adopted for uniform nuclear matter. The coupling constants are determined so as to reproduce the experimental data of atomic nuclei and hypernuclei. In the crust region, nuclei are taken into account within the Thomas-Fermi calculation. All octet baryons are considered in the core region, while only $\\Xi^{-}$ appears in neutron stars. The resultant maximum mass of neutron stars is $1.95M_\\odot$, which is consistent with the constraint from the recently observed massive pulsar, PSR J1614-2230.
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.
Quantum-mechanical picture of peripheral chiral dynamics
Granados, Carlos [Uppsala Univ., Uppsala (Sweden); Weiss, Christian [Thomas Jefferson National Accelerator Facility (TJNAF), Newport News, VA (United States)
2015-08-28
The nucleon's peripheral transverse charge and magnetization densities are computed in chiral effective field theory. The densities are represented in first-quantized form, as overlap integrals of chiral light-front wave functions describing the transition of the nucleon to soft pion-nucleon intermediate states. The orbital motion of the pion causes a large left-right asymmetry in a transversely polarized nucleon. As a result, the effect attests to the relativistic nature of chiral dynamics [pion momenta k = O(M_{π})] and could be observed in form factor measurements at low momentum transfer.
Quantum-mechanical picture of peripheral chiral dynamics
Granados, C
2015-01-01
The nucleon's peripheral transverse charge and magnetization densities are computed in chiral effective field theory. The densities are represented in first-quantized form, as overlap integrals of chiral light-front wave functions describing the transition of the nucleon to soft pion-nucleon intermediate states. The orbital motion of the pion causes a large left-right asymmetry in a transversely polarized nucleon. The effect attests to the relativistic nature of chiral dynamics [pion momenta k = O(M_pi)] and could be observed in form factor measurements at low momentum transfer.
Relativistic magnetohydrodynamics
Hernandez, Juan; Kovtun, Pavel
2017-05-01
We present the equations of relativistic hydrodynamics coupled to dynamical electromagnetic fields, including the effects of polarization, electric fields, and the derivative expansion. We enumerate the transport coefficients at leading order in derivatives, including electrical conductivities, viscosities, and thermodynamic coefficients. We find the constraints on transport coefficients due to the positivity of entropy production, and derive the corresponding Kubo formulas. For the neutral state in a magnetic field, small fluctuations include Alfvén waves, magnetosonic waves, and the dissipative modes. For the state with a non-zero dynamical charge density in a magnetic field, plasma oscillations gap out all propagating modes, except for Alfvén-like waves with a quadratic dispersion relation. We relate the transport coefficients in the "conventional" magnetohydrodynamics (formulated using Maxwell's equations in matter) to those in the "dual" version of magnetohydrodynamics (formulated using the conserved magnetic flux).
Leardini, Fabrice
2013-01-01
This manuscript presents a problem on special relativity theory (SRT) which embodies an apparent paradox relying on the concept of simultaneity. The problem is represented in the framework of Greek epic poetry and structured in a didactic way. Owing to the characteristic properties of Lorenz transformations, three events which are simultaneous in a given inertial reference system, occur at different times in the other two reference frames. In contrast to the famous twin paradox, in the present case there are three, not two, different inertial observers. This feature provides a better framework to expose some of the main characteristics of SRT, in particular, the concept of velocity and the relativistic rule of addition of velocities.
Hyperfine meson splittings: chiral symmetry versus transverse gluon exchange
Llanes-Estrada, Felipe J; Swanson, Eric S; Szczepaniak, Adam P; Llanes-Estrada, Felipe J.; Cotanch, Stephen R.; Szczepaniak, Adam P.; Swanson, Eric S.
2004-01-01
Meson spin splittings are examined within an effective Coulomb gauge QCD Hamiltonian incorporating chiral symmetry and a transverse hyperfine interaction necessary for heavy quarks. For light and heavy quarkonium systems the pseudoscalar-vector meson spectrum is generated by approximate BCS-RPA diagonalizations. This relativistic formulation includes both $S$ and $D$ waves for the vector mesons which generates a set of coupled integral equations. A smooth transition from the heavy to the light quark regime is found with chiral symmetry dominating the $\\pi$-$\\rho$ mass difference. A good, consistent description of the observed meson spin splittings and chiral quantities, such as the quark condensate and the $\\pi$ mass, is obtained. Similar comparisons with TDA diagonalizations, which violate chiral symmetry, are deficient for light pseudoscalar mesons indicating the need to simultaneously include both chiral symmetry and a hyperfine interaction. The $\\eta_b$ mass is predicted to be around 9400 MeV consistent w...
Mitin, Alexander V; van Wüllen, Christoph
2006-02-14
A two-component quasirelativistic Hamiltonian based on spin-dependent effective core potentials is used to calculate ionization energies and electron affinities of the heavy halogen atom bromine through the superheavy element 117 (eka-astatine) as well as spectroscopic constants of the homonuclear dimers of these atoms. We describe a two-component Hartree-Fock and density-functional program that treats spin-orbit coupling self-consistently within the orbital optimization procedure. A comparison with results from high-order Douglas-Kroll calculations--for the superheavy systems also with zeroth-order regular approximation and four-component Dirac results--demonstrates the validity of the pseudopotential approximation. The density-functional (but not the Hartree-Fock) results show very satisfactory agreement with theoretical coupled cluster as well as experimental data where available, such that the theoretical results can serve as an estimate for the hitherto unknown properties of astatine, element 117, and their dimers.
Chiral Nanoscience and Nanotechnology
Dibyendu S. Bag
2008-09-01
Full Text Available The paper reviews nanoscale science and technology of chiral molecules/macromolecules-under twosubtopics-chiral nanotechnology and nano-chiral technology. Chiral nanotechnology discusses thenanotechnology, where molecular chirality plays a role in the properties of materials, including molecularswitches, molecular motors, and other molecular devices; chiral supramolecules and self-assembled nanotubesand their functions are also highlighted. Nano-chiral technology describes the nanoscale approaches to chiraltechnology such as asymmetric synthesis and catalysis, chiral separation and detection, and enantiomericanalysis. Chiral sensors have also been included. The state-of-the-art chiral research at DMSRDE,Kanpur isalso presented.Defence Science Journal, 2008, 58(5, pp.626-635, DOI:http://dx.doi.org/10.14429/dsj.58.1685
On the chiral imbalance and Weibel instabilities
Kumar, Avdhesh; Bhatt, Jitesh R.; Kaw, P. K.
2016-06-01
We study the chiral-imbalance and the Weibel instabilities in presence of the quantum anomaly using the Berry-curvature modified kinetic equation. We argue that in many realistic situations, e.g. relativistic heavy-ion collisions, both the instabilities can occur simultaneously. The Weibel instability depends on the momentum anisotropy parameter ξ and the angle (θn) between the propagation vector and the anisotropy direction. It has maximum growth rate at θn = 0 while θn = π / 2 corresponds to a damping. On the other hand the pure chiral-imbalance instability occurs in an isotropic plasma and depends on difference between the chiral chemical potentials of right and left-handed particles. It is shown that when θn = 0, only for a very small values of the anisotropic parameter ξ ∼ξc, growth rates of the both instabilities are comparable. For the cases ξc Weibel modes dominate over the chiral-imbalance instability if μ5 / T ≤ 1. However, when μ5 / T ≥ 1, it is possible to have dominance of the chiral-imbalance modes at certain values of θn for an arbitrary ξ.
The grasp2K relativistic atomic structure package
Jönsson, P.; He, X.; Froese Fischer, C.; Grant, I. P.
2007-10-01
Xeon, 3.06 GHz Operating system: Suse LINUX RAM: 500 MB or more Classification: 2.1 Nature of problem: Prediction of atomic spectra—atomic energy levels, oscillator strengths, and radiative decay rates—using a 'fully relativistic' approach. Solution method: Atomic orbitals are assumed to be four-component spinor eigenstates of the angular momentum operator, j=l+s, and the parity operator Π=βπ. Configuration state functions (CSFs) are linear combinations of Slater determinants of atomic orbitals, and are simultaneous eigenfunctions of the atomic electronic angular momentum operator, J, and the atomic parity operator, P. Approximate atomic state functions (ASFs) are linear combinations of CSFs. A variational functional may be constructed by combining expressions for the energies of one or more ASFs. Average energy level (EAL) functionals are weighted sums of energies of all possible ASFs that may be constructed from a set of CSFs; the number of ASFs is then the same as the number of CSFs. Extended optimal level (EOL) functionals are weighted sums of energies of some subset of ASFs. Radial functions may be determined by numerically solving the multiconfiguration Dirac-Hartree-Fock (MCDHF) equations that define an extremum of the variational functional by the self-consistent-field (SCF) method. Lists of CSFs are generated from a set of reference CSFs and rules for deriving other CSFs from these. Expansion coefficients are obtained using sparse-matrix methods for solving the relativistic configuration interaction (CI) problem. Transition properties for pairs of ASFs are computed from matrix elements of multipole operators of the electromagnetic field. Biorthogonal transformation methods are employed so that all matrix elements between CSFs can be evaluated using Racah algebra. Restrictions: The maximum number of radial orbitals is limited to 120 by the packing algorithm used for 32-bit integers. The maximum size of a multiconfiguration (MC) calculation, as measured
Plum, Eric, E-mail: erp@orc.soton.ac.uk [Optoelectronics Research Centre and Centre for Photonic Metamaterials, University of Southampton, Highfield, Southampton SO17 1BJ (United Kingdom); Zheludev, Nikolay I., E-mail: niz@orc.soton.ac.uk [Optoelectronics Research Centre and Centre for Photonic Metamaterials, University of Southampton, Highfield, Southampton SO17 1BJ (United Kingdom); The Photonics Institute and Centre for Disruptive Photonic Technologies, Nanyang Technological University, Singapore 637378 (Singapore)
2015-06-01
Mirrors are used in telescopes, microscopes, photo cameras, lasers, satellite dishes, and everywhere else, where redirection of electromagnetic radiation is required making them arguably the most important optical component. While conventional isotropic mirrors will reflect linear polarizations without change, the handedness of circularly polarized waves is reversed upon reflection. Here, we demonstrate a type of mirror reflecting one circular polarization without changing its handedness, while absorbing the other. The polarization-preserving mirror consists of a planar metasurface with a subwavelength pattern that cannot be superimposed with its mirror image without being lifted out of its plane, and a conventional mirror spaced by a fraction of the wavelength from the metasurface. Such mirrors enable circularly polarized lasers and Fabry-Pérot cavities with enhanced tunability, gyroscopic applications, polarization-sensitive detectors of electromagnetic waves, and can be used to enhance spectroscopies of chiral media.
Chiral Charge Erasure via Thermal Fluctuations of Magnetic Helicity
Long, Andrew J
2016-01-01
We consider a relativistic plasma of fermions coupled to an Abelian gauge field and carrying a chiral charge asymmetry, which might arise in the early Universe through baryogenesis. It is known that on large length scales, $\\lambda \\gtrsim 1/(\\alpha \\mu_5)$, the chiral anomaly opens an instability toward the erasure of chiral charge and growth of magnetic helicity. Here the chemical potential $\\mu_{5}$ parametrizes the chiral asymmetry and $\\alpha$ is the fine-structure constant. We study the process of chiral charge erasure through the thermal fluctuations of magnetic helicity and contrast with the well-studied phenomenon of Chern-Simons number diffusion. Through the fluctuation-dissipation theorem we estimate the amplitude and time scale of helicity fluctuations on the length scale $\\lambda$, finding $\\delta \\mathcal{H} \\sim \\lambda T$ and $\\tau \\sim \\alpha \\lambda^3 T^2$ for a relativistic plasma at temperature $T$. We argue that the presence of a chiral asymmetry allows the helicity to grow diffusively fo...
Molecular chirality at surfaces
Ernst, Karl-Heinz [Empa, Swiss Federal Laboratories for Materials Science and Technology, Ueberlandstrasse 129, 8600 Duebendorf (Switzerland); Organic Chemistry Institute, University Zurich, 8057 Zuerich (Switzerland)
2012-11-15
With the adsorption of larger molecules being increasingly tackled by surface scientists, the aspect of chirality often plays a role. This paper gives a topical review of molecular chirality at surfaces and gives a phenomenological overview of different aspects of adsorption and self-assembly of chiral and prochiral molecules and the principles of mirror-symmetry breaking at a surface. After a brief introduction into the history of molecular chirality and the important role it played for understanding the spatial structure of molecules, definitions of chirality are presented. Topics treated here are principle ways to create single chiral adsorbates, chiral ensembles, and monolayers by achiral molecules, adsorption of intrinsically chiral molecules at achiral and chiral surfaces, long-range symmetry breaking in two-dimensional (2D) crystals due to additional chiral bias, chiral restructuring of solid surfaces under the influence of chiral molecules, switching the handedness of adsorbates, and chirality at the liquid/air interface. An outlook onto further potential research directions and recommendations for further reading, including nonsurface-related sources of chiral topics completes this paper. (Copyright copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)
Assessment of self-consistent field convergence in spin-dependent relativistic calculations
Nakano, Masahiko; Seino, Junji; Nakai, Hiromi
2016-07-01
This Letter assesses the self-consistent field (SCF) convergence behavior in the generalized Hartree-Fock (GHF) method. Four acceleration algorithms were implemented for efficient SCF convergence in the GHF method: the damping algorithm, the conventional direct inversion in the iterative subspace (DIIS), the energy-DIIS (EDIIS), and a combination of DIIS and EDIIS. Four different systems with varying complexity were used to investigate the SCF convergence using these algorithms, ranging from atomic systems to metal complexes. The numerical assessments demonstrated the effectiveness of a combination of DIIS and EDIIS for GHF calculations in comparison with the other discussed algorithms.
Kane-Maguire, Leon A P; Wallace, Gordon G
2010-07-01
This critical review describes the preparation and properties of a relatively new class of chiral macromolecules, namely chiral conducting polymers. It focuses in particular on examples based on polypyrrole, polythiophene and polyaniline. They possess remarkable properties, combining not only chirality with electrical conductivity but also the ability to undergo facile redox and pH switching. These unique properties have opened up a range of exciting new potential applications, including as chiral sensors, as novel stationary phases for chiral separations, and as chiral electrodes for electrochemical asymmetric synthesis (153 references).
Cattaneo, Carlo
2011-01-01
This title includes: Pham Mau Quam: Problemes mathematiques en hydrodynamique relativiste; A. Lichnerowicz: Ondes de choc, ondes infinitesimales et rayons en hydrodynamique et magnetohydrodynamique relativistes; A.H. Taub: Variational principles in general relativity; J. Ehlers: General relativistic kinetic theory of gases; K. Marathe: Abstract Minkowski spaces as fibre bundles; and, G. Boillat: Sur la propagation de la chaleur en relativite.
Chiral Gravitational Waves from Chiral Fermions
Anber, Mohamed M
2016-01-01
We report on a new mechanism that leads to the generation of primordial chiral gravitational waves, and hence, the violation of the parity symmetry in the Universe. We show that nonperturbative production of fermions with a definite helicity is accompanied by the generation of chiral gravitational waves. This is a generic and model-independent phenomenon that can occur during inflation, reheating and radiation eras, and can leave imprints in the cosmic microwave background polarization and may be observed in future ground- and space-based interferometers. We also discuss a specific model where chiral gravitational waves are generated via the production of light chiral fermions during pseudoscalar inflation.
Chiral gravitational waves from chiral fermions
Anber, Mohamed M.; Sabancilar, Eray
2017-07-01
We report on a new mechanism that leads to the generation of primordial chiral gravitational waves, and hence, the violation of the parity symmetry in the Universe. We show that nonperturbative production of fermions with a definite helicity is accompanied by the generation of chiral gravitational waves. This is a generic and model-independent phenomenon that can occur during inflation, reheating and radiation eras, and can leave imprints in the cosmic microwave background polarization and may be observed in future ground- and space-based interferometers. We also discuss a specific model where chiral gravitational waves are generated via the production of light chiral fermions during pseudoscalar inflation.
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
Relativistic frozen core potential scheme with relaxation of core electrons
Nakajima, Yuya; Seino, Junji; Hayami, Masao; Nakai, Hiromi
2016-10-01
This letter proposes a relaxation scheme for core electrons based on the frozen core potential method at the infinite-order Douglas-Kroll-Hess level, called FCP-CR. The core electrons are self-consistently relaxed using frozen molecular valence potentials after the valence SCF calculation is performed. The efficiency of FCP-CR is confirmed by calculations of gold clusters. Furthermore, FCP-CR reproduces the results of the all-electron method for the energies of coinage metal dimers and the core ionization energies and core level shifts of vinyl acetate and three tungsten complexes at the Hartree-Fock and/or symmetry-adapted cluster configuration interaction levels.
Nonlinear Realization of Chiral Symmetry on the Lattice
Chandrasekharan, S; Steffen, F D; Wiese, U J
2003-01-01
We formulate lattice theories in which chiral symmetry is realized nonlinearly on the fermion fields. In this framework the fermion mass term does not break chiral symmetry. This property allows us to use the Wilson term to remove the doubler fermions while maintaining exact chiral symmetry on the lattice. Our lattice formulation enables us to address non-perturbative questions in effective field theories of baryons interacting with pions and in models involving constituent quarks interacting with pions and gluons. We show that a system containing a non-zero density of static baryons interacting with pions can be studied on the lattice without encountering complex action problems. In our formulation one can also decide non-perturbatively if the chiral quark model of Georgi and Manohar provides an appropriate low-energy description of QCD. If so, one could understand why the non-relativistic quark model works.
Chiral superfluidity of the quark-gluon plasma
Kalaydzhyan, Tigran
2013-01-01
In this paper we argue that the strongly coupled quark-gluon plasma can be considered as a chiral superfluid. The "normal" component of the fluid is the thermalized matter in common sense, while the "superfluid" part consists of long wavelength (chiral) fermionic states moving independently. We use several nonperturbative techniques to demonstrate that. First, we analyze the fermionic spectrum in the deconfinement phase (Tc < T < 2 Tc) using lattice (overlap) fermions and observe a gap between near-zero modes and the bulk of the spectrum. Second, we use the bosonization procedure with a finite cut-off and obtain a dynamical axion-like field out of the chiral fermionic modes. Third, we use relativistic hydrodynamics for macroscopic description of the effective theory obtained after the bosonization. Finally, solving the hydrodynamic equations in gradient expansion, we find that in the presence of external electromagnetic fields the motion of the "superfluid" component gives rise to the chiral magnetic, c...
Experimental Results on Chiral Magnetic and Vortical Effects
Gang Wang
2017-01-01
Full Text Available Various novel transport phenomena in chiral systems result from the interplay of quantum anomalies with magnetic field and vorticity in high-energy heavy-ion collisions and could survive the expansion of the fireball and be detected in experiments. Among them are the chiral magnetic effect, the chiral vortical effect, and the chiral magnetic wave, the experimental searches for which have aroused extensive interest. The goal of this review is to describe the current status of experimental studies at Relativistic Heavy-Ion Collider at BNL and the Large Hadron Collider at CERN and to outline the future work in experiment needed to eliminate the existing uncertainties in the interpretation of the data.
Relativistic radiative transfer in relativistic spherical flows
Fukue, Jun
2017-02-01
Relativistic radiative transfer in relativistic spherical flows is numerically examined under the fully special relativistic treatment. We first derive relativistic formal solutions for the relativistic radiative transfer equation in relativistic spherical flows. We then iteratively solve the relativistic radiative transfer equation, using an impact parameter method/tangent ray method, and obtain specific intensities in the inertial and comoving frames, as well as moment quantities, and the Eddington factor. We consider several cases; a scattering wind with a luminous central core, an isothermal wind without a core, a scattering accretion on to a luminous core, and an adiabatic accretion on to a dark core. In the typical wind case with a luminous core, the emergent intensity is enhanced at the center due to the Doppler boost, while it reduces at the outskirts due to the transverse Doppler effect. In contrast to the plane-parallel case, the behavior of the Eddington factor is rather complicated in each case, since the Eddington factor depends on the optical depth, the flow velocity, and other parameters.
Bogdanovich, P; Kisielius, R
2015-01-01
The ab initio quasirelativistic Hartree-Fock method developed specifically for the calculation of spectral parameters of heavy atoms and highly charged ions is used to derive spectral data for the 4s$^2$4p$^5$, 4s$^2$4p$^4$4d and 4s4p$^6$ configurations of the multicharged tungsten ion W$^{39+}$. The relativistic effects are taken into account in the Breit-Pauli approximation for the quasirelativistic Hartree-Fock radial orbitals. The configuration interaction method is applied to include the electron correlation effects. Produced data are compared with existing experimental measurements and theoretical calculations.
Leading order covariant chiral nucleon-nucleon interaction
Ren, Xiu-Lei; Geng, Li-Sheng; Long, Bing-Wei; Ring, Peter; Meng, Jie
2016-01-01
Motivated by the successes of relativistic theories in studies of atomic/molecular and nuclear systems and the strong need for a covariant chiral force in relativistic nuclear structure studies, we develop a new covariant scheme to construct the nucleon-nucleon interaction in the framework of chiral effective field theory. The chiral interaction is formulated up to leading order with a covariant power counting and a Lorentz invariant chiral Lagrangian. We find that the covariant scheme induces all the six invariant spin operators needed to describe the nuclear force, which are also helpful to achieve cutoff independence for certain partial waves. A detailed investigation of the partial wave potentials shows a better description of the scattering phase shifts with low angular momenta than the leading order Weinberg approach. Particularly, the description of the $^1S_0$, $^3P_0$, and $^1P_1$ partial waves is similar to that of the next-to-leading order Weinberg approach. Our study shows that the relativistic fr...
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.
On the Chiral imbalance and Weibel Instabilities
Kumar, Avdhesh; Kaw, Predhiman K
2016-01-01
We study the chiral-imbalance and the Weibel instabilities in presence of the quantum anomaly using the Berry-curvature modified kinetic equation. We argue that in many realistic situations, e.g. relativistic heavy-ion collisions, both the instabilities can occur simultaneously. The Weibel instability depends on the momentum anisotropy parameter $\\xi$ and the angle ($\\theta_n$) between the propagation vector and the anisotropy direction. It has maximum growth rate at $\\theta_n=0$ while $\\theta_n=\\pi/2$ corresponds to a damping. On the other hand the pure chiral-imbalance instability occurs in an isotropic plasma and depends on difference between the chiral chemical potentials of right and left-handed particles. It is shown that when $\\theta_n=0$, only for a very small values of the anisotropic parameter $\\xi\\sim \\xi_c$, growth rates of the both instabilities are comparable. For the cases $\\xi_c<\\xi\\ll1$, $\\xi\\approx 1$ or $\\xi \\geq 1$ at $\\theta_n=0$, the Weibel modes dominate over the chiral-imbalance ins...
Liu, Keh-Fei
2016-01-01
The relevance of chiral symmetry in baryons is highlighted in three examples in the nucleon spectroscopy and structure. The first one is the importance of chiral dynamics in understanding the Roper resonance. The second one is the role of chiral symmetry in the lattice calculation of $\\pi N \\sigma$ term and strangeness. The third one is the role of chiral $U(1)$ anomaly in the anomalous Ward identity in evaluating the quark spin and the quark orbital angular momentum. Finally, the chiral effective theory for baryons is discussed.
Relativistic Remnants of Non-Relativistic Electrons
Kashiwa, Taro
2015-01-01
Electrons obeying the Dirac equation are investigated under the non-relativistic $c \\mapsto \\infty$ limit. General solutions are given by derivatives of the relativistic invariant functions whose forms are different in the time- and the space-like region, yielding the delta function of $(ct)^2 - x^2$. This light-cone singularity does survive to show that the charge and the current density of electrons travel with the speed of light in spite of their massiveness.
Chiral Rotational Spectroscopy
Cameron, Robert P; Barnett, Stephen M
2015-01-01
We introduce chiral rotational spectroscopy: a new technique that enables the determination of the individual optical activity polarisability components $G_{XX}'$, $G_{YY}'$, $G_{ZZ}'$, $A_{X,YZ}$, $A_{Y,ZX}$ and $A_{Z,XY}$ of chiral molecules, in a manner that reveals the enantiomeric constitution of a sample whilst yielding an incisive signal even for a racemate. Chiral rotational spectroscopy could find particular use in the analysis of molecules that are chiral by virtue of their isotopic constitution and molecules with multiple chiral centres. The principles that underpin chiral rotational spectroscopy can also be exploited in the search for molecular chirality in space, which, if found, may add weight to hypotheses that biological homochirality and indeed life itself are of cosmic origin.
On chiral and non chiral 1D supermultiplets
Toppan, Francesco, E-mail: toppan@cbpf.b [Centro Brasileiro de Pesquisas Fisicas (TEO/CBPF), Rio de Janeiro, RJ (Brazil). Coordenacao de Fisica Teorica
2011-07-01
In this talk I discuss and clarify some issues concerning chiral and non chiral properties of the one-dimensional supermultiplets of the N-extended supersymmetry. Quaternionic chirality can be defined for N = 4, 5, 6, 7, 8. Octonionic chirality for N = 8 and beyond. Inequivalent chiralities only arise when considering several copies of N = 4 or N = 8 supermultiplets. (author)
Relativistic quantum mechanics
Wachter, Armin
2010-01-01
Which problems do arise within relativistic enhancements of the Schrödinger theory, especially if one adheres to the usual one-particle interpretation, and to what extent can these problems be overcome? And what is the physical necessity of quantum field theories? In many books, answers to these fundamental questions are given highly insufficiently by treating the relativistic quantum mechanical one-particle concept very superficially and instead introducing field quantization as soon as possible. By contrast, this monograph emphasizes relativistic quantum mechanics in the narrow sense: it extensively discusses relativistic one-particle concepts and reveals their problems and limitations, therefore motivating the necessity of quantized fields in a physically comprehensible way. The first chapters contain a detailed presentation and comparison of the Klein-Gordon and Dirac theory, always in view of the non-relativistic theory. In the third chapter, we consider relativistic scattering processes and develop the...
Chiral symmetry and chiral-symmetry breaking
Peskin, M.E.
1982-12-01
These lectures concern the dynamics of fermions in strong interaction with gauge fields. Systems of fermions coupled by gauge forces have a very rich structure of global symmetries, which are called chiral symmetries. These lectures will focus on the realization of chiral symmetries and the causes and consequences of thier spontaneous breaking. A brief introduction to the basic formalism and concepts of chiral symmetry breaking is given, then some explicit calculations of chiral symmetry breaking in gauge theories are given, treating first parity-invariant and then chiral models. These calculations are meant to be illustrative rather than accurate; they make use of unjustified mathematical approximations which serve to make the physics more clear. Some formal constraints on chiral symmetry breaking are discussed which illuminate and extend the results of our more explicit analysis. Finally, a brief review of the phenomenological theory of chiral symmetry breaking is presented, and some applications of this theory to problems in weak-interaction physics are discussed. (WHK)
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.)
ZHANG Peng-Fei; RUAN Tu-Nan
2001-01-01
A systematic theory on the appropriate spin operators for the relativistic states is developed. For a massive relativistic particle with arbitrary nonzero spin, the spin operator should be replaced with the relativistic one, which is called in this paper as moving spin. Further the concept of moving spin is discussed in the quantum field theory. A new is constructed. It is shown that, in virtue of the two operators, problems in quantum field concerned spin can be neatly settled.
Relativistic Guiding Center Equations
White, R. B. [PPPL; Gobbin, M. [Euratom-ENEA Association
2014-10-01
In toroidal fusion devices it is relatively easy that electrons achieve relativistic velocities, so to simulate runaway electrons and other high energy phenomena a nonrelativistic guiding center formalism is not sufficient. Relativistic guiding center equations including flute mode time dependent field perturbations are derived. The same variables as used in a previous nonrelativistic guiding center code are adopted, so that a straightforward modifications of those equations can produce a relativistic version.
Relativistic Linear Restoring Force
Clark, D.; Franklin, J.; Mann, N.
2012-01-01
We consider two different forms for a relativistic version of a linear restoring force. The pair comes from taking Hooke's law to be the force appearing on the right-hand side of the relativistic expressions: d"p"/d"t" or d"p"/d["tau"]. Either formulation recovers Hooke's law in the non-relativistic limit. In addition to these two forces, we…
Searching for Ξcc+ in relativistic heavy ion collisions
Zhao, Jiaxing; He, Hang; Zhuang, Pengfei
2017-08-01
We study the doubly charmed baryon Ξcc+ structure and production in high energy nuclear collisions. By solving the three-quark Schrödinger equation including relativistic correction and calculating the yield via coalescence mechanism, we find that, the Ξcc+ created in nuclear collisions is in the quark-diquark state as a consequence of chiral symmetry restoration in hot medium, and the production is extremely enhanced due to the large number of charm quarks.
Maxwell-Chern-Simons Hydrodynamics for the Chiral Magnetic Effect
Ozonder, Sener
2010-01-01
The rate of vacuum changing topological solutions of the gluon field, sphalerons, is estimated to be large at the typical temperatures of heavy-ion collisions, particularly at the Relativistic Heavy Ion Collider. Such windings in the gluon field are expected to produce parity-odd bubbles, which cause separation of positively and negatively charged quarks along the axis of the external magnetic field. This Chiral Magnetic Effect can be mimicked by Chern-Simons modified electromagnetism. Here we present a model of relativistic hydrodynamics including the effects of axial anomalies via the Chern-Simons term.
MALFLIET, R
1993-01-01
We discuss the present status of relativistic transport theory. Special emphasis is put on problems of topical interest: hadronic features, thermodynamical consistent approximations and spectral properties.
Extrinsic electromagnetic chirality in metamaterials
Plum, E.; Fedotov, V. A.; Zheludev, N. I.
2009-01-01
Three- and two-dimensional chirality arising from the mutual orientation of non-chiral planar metamaterial structures and the incident electromagnetic wave (extrinsic chirality) lead to pronounced optical activity, circular dichroism and asymmetric transmission indistinguishable from those seen in media consisting of three- and two-dimensionally chiral molecules (intrinsic chirality).
Gelation induced supramolecular chirality: chirality transfer, amplification and application.
Duan, Pengfei; Cao, Hai; Zhang, Li; Liu, Minghua
2014-08-14
Supramolecular chirality defines chirality at the supramolecular level, and is generated from the spatial arrangement of component molecules assembling through non-covalent interactions such as hydrogen bonding, van der Waals interactions, π-π stacking, hydrophobic interactions and so on. During the formation of low molecular weight gels (LMWGs), one kind of fascinating soft material, one frequently encounters the phenomenon of chirality as well as chiral nanostructures, either from chiral gelators or even achiral gelators. A view of gelation-induced supramolecular chirality will be very helpful to understand the self-assembly process of the gelator molecules as well as the chiral structures, the regulation of the chirality in the gels and the development of the "smart" chiral materials such as chiroptical devices, catalysts and chiral sensors. It necessitates fundamental understanding of chirality transfer and amplification in these supramolecular systems. In this review, recent progress in gelation-induced supramolecular chirality is discussed.
On the chiral separation effect in a slab
Sitenko, Yu A
2016-01-01
We study an influence of boundaries on chiral effects in hot dense relativistic spinor matter in a strong magnetic field which is transverse to bounding planes. The most general set of boundary conditions ensuring the confinement of matter within the bounding planes is considered. We find that, in thermal equilibrium, the nondissipative axial current along the magnetic field is induced, depending on chemical potential and temperature, as well as on a choice of boundary conditions. As temperature increases from zero to large values, a stepwise behaviour of the axial current density as a function of chemical potential is changed to a smooth one; the choice of a boundary condition can facilitate either amplification or diminution of the chiral separation effect. This points at a significant role of boundaries for physical systems with hot dense magnetized relativistic spinor matter, e.g., compact stars, heavy-ion collisions, novel materials known as Dirac and Weyl semimetals.
Chiral rotational spectroscopy
Cameron, Robert P.; Götte, Jörg B.; Barnett, Stephen M.
2016-09-01
We introduce chiral rotational spectroscopy, a technique that enables the determination of the orientated optical activity pseudotensor components BX X, BY Y, and BZ Z of chiral molecules, in a manner that reveals the enantiomeric constitution of a sample and provides an incisive signal even for a racemate. Chiral rotational spectroscopy could find particular use in the analysis of molecules that are chiral solely by virtue of their isotopic constitution and molecules with multiple chiral centers. A basic design for a chiral rotational spectrometer together with a model of its functionality is given. Our proposed technique offers the more familiar polarizability components αX X, αY Y, and αZ Z as by-products, which could see it find use even for achiral molecules.
Emerging chirality in nanoscience.
Wang, Yong; Xu, Jun; Wang, Yawen; Chen, Hongyu
2013-04-07
Chirality in nanoscience may offer new opportunities for applications beyond the traditional fields of chirality, such as the asymmetric catalysts in the molecular world and the chiral propellers in the macroscopic world. In the last two decades, there has been an amazing array of chiral nanostructures reported in the literature. This review aims to explore and categorize the common mechanisms underlying these systems. We start by analyzing the origin of chirality in simple systems such as the helical spring and hair vortex. Then, the chiral nanostructures in the literature were categorized according to their material composition and underlying mechanism. Special attention is paid to highlight systems with original discoveries, exceptional structural characteristics, or unique mechanisms.
Mechanical separation of chiral dipoles by chiral light
Canaguier-Durand, Antoine; Genet, Cyriaque; Ebbesen, Thomas W
2013-01-01
Optical forces take on a specific form when involving chiral light fields interacting with chiral objects. We show that optical chirality density and flow can have mechanical effects through reactive and dissipative components of chiral forces exerted on chiral dipoles. Remarkably, these force components are directly related to standard observables: optical rotation and circular dichroism, respectively. As a consequence, resulting forces and torques are dependent on the enantiomeric form of the chiral dipole. This leads to promising strategies for the mechanical separation of chiral objects using chiral light forces.
Relativistic quantum mechanics; Mecanique quantique relativiste
Ollitrault, J.Y. [CEA Saclay, 91 - Gif-sur-Yvette (France). Service de Physique Theorique]|[Universite Pierre et Marie Curie, 75 - Paris (France)
1998-12-01
These notes form an introduction to relativistic quantum mechanics. The mathematical formalism has been reduced to the minimum in order to enable the reader to calculate elementary physical processes. The second quantification and the field theory are the logical followings of this course. The reader is expected to know analytical mechanics (Lagrangian and Hamiltonian), non-relativistic quantum mechanics and some basis of restricted relativity. The purpose of the first 3 chapters is to define the quantum mechanics framework for already known notions about rotation transformations, wave propagation and restricted theory of relativity. The next 3 chapters are devoted to the application of relativistic quantum mechanics to a particle with 0,1/5 and 1 spin value. The last chapter deals with the processes involving several particles, these processes require field theory framework to be thoroughly described. (A.C.) 2 refs.
Towards relativistic quantum geometry
Ridao, Luis Santiago [Instituto de Investigaciones Físicas de Mar del Plata (IFIMAR), Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET), Mar del Plata (Argentina); Bellini, Mauricio, E-mail: mbellini@mdp.edu.ar [Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad Nacional de Mar del Plata, Funes 3350, C.P. 7600, Mar del Plata (Argentina); Instituto de Investigaciones Físicas de Mar del Plata (IFIMAR), Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET), Mar del Plata (Argentina)
2015-12-17
We obtain a gauge-invariant relativistic quantum geometry by using a Weylian-like manifold with a geometric scalar field which provides a gauge-invariant relativistic quantum theory in which the algebra of the Weylian-like field depends on observers. An example for a Reissner–Nordström black-hole is studied.
Chiral Solutions to Generalized Burgers and Burgers-Huxley Equations
Bazeia, D
1998-01-01
We investigate generalizations of the Burgers and Burgers-Huxley equations. The investigations we offer focus attention mainly on presenting explict analytical solutions by means of relating these generalized equations to relativistic 1+1 dimensional systems of scalar fields where topological solutions are known to play a role. Emphasis is given on chiral solutions, that is, on the possibility of finding solutions that travel with velocities determined in terms of the parameters that identify the generalized equation, with a definite sign.
Kim, Cheol-Joo; Sánchez-Castillo, A.; Ziegler, Zack; Ogawa, Yui; Noguez, Cecilia; Park, Jiwoong
2016-06-01
Chiral materials possess left- and right-handed counterparts linked by mirror symmetry. These materials are useful for advanced applications in polarization optics, stereochemistry and spintronics. In particular, the realization of spatially uniform chiral films with atomic-scale control of their handedness could provide a powerful means for developing nanodevices with novel chiral properties. However, previous approaches based on natural or grown films, or arrays of fabricated building blocks, could not offer a direct means to program intrinsic chiral properties of the film on the atomic scale. Here, we report a chiral stacking approach, where two-dimensional materials are positioned layer-by-layer with precise control of the interlayer rotation (θ) and polarity, resulting in tunable chiral properties of the final stack. Using this method, we produce left- and right-handed bilayer graphene, that is, a two-atom-thick chiral film. The film displays one of the highest intrinsic ellipticity values (6.5 deg μm-1) ever reported, and a remarkably strong circular dichroism (CD) with the peak energy and sign tuned by θ and polarity. We show that these chiral properties originate from the large in-plane magnetic moment associated with the interlayer optical transition. Furthermore, we show that we can program the chiral properties of atomically thin films layer-by-layer by producing three-layer graphene films with structurally controlled CD spectra.
Anomalous chiral superfluidity
Lublinsky, Michael, E-mail: lublinsky@phys.uconn.ed [Department of Physics and Astronomy, Stony Brook University, Stony Brook, NY 11794 (United States); Physics Department, Ben-Gurion University, Beer Sheva 84105 (Israel); Zahed, Ismail [Department of Physics and Astronomy, Stony Brook University, Stony Brook, NY 11794 (United States)
2010-02-08
We discuss both the anomalous Cartan currents and the energy-momentum tensor in a left chiral theory with flavor anomalies as an effective theory for flavored chiral phonons in a chiral superfluid with the gauged Wess-Zumino-Witten term. In the mean-field (leading tadpole) approximation the anomalous Cartan currents and the energy-momentum tensor take the form of constitutive currents in the chiral superfluid state. The pertinence of higher order corrections and the Adler-Bardeen theorem is briefly noted.
Doped Chiral Polymer Metamaterials Project
National Aeronautics and Space Administration — Doped Chiral Polymer Metamaterials (DCPM) with tunable resonance frequencies have been developed by adding plasmonic inclusions into chiral polymers with variable...
Axial form factor of the nucleon in the perturbative chiral quark model
Khosonthongkee, K; Faessler, Amand; Gutsche, T; Lyubovitskij, V E; Pumsa-ard, K; Yan, Y
2004-01-01
We apply the perturbative chiral quark model (PCQM) at one loop to analyze the axial form factor of the nucleon. This chiral quark model is based on an effective Lagrangian, where baryons are described by relativistic valence quarks and a perturbative cloud of Goldstone bosons as dictated by chiral symmetry. We apply the formalism to obtain analytical expressions for the axial form factor of the nucleon, which is given in terms of fundamental parameters of low-energy pion-nucleon physics (weak pion decay constant, strong pion-nucleon form factor) and of only one model parameter (radius of the nucleonic three-quark core).
Alarcón Jose Manuel
2014-06-01
Full Text Available We highlight some of the recent advances in the application of chiral effective field theory (chiral EFT with baryons to the πN scattering process. We recall some problems that cast doubt on the applicability of chiral EFT to πN and show how the relativistic formalism, once the Δ(1232-resonance is included as an explicit degree of freedom, solves these issues. Finally it is shown how this approach can be used to extract the σ-terms from phenomenological information.
Relativistic and Non-relativistic Equations of Motion
Mangiarotti, L
1998-01-01
It is shown that any second order dynamic equation on a configuration space $X$ of non-relativistic time-dependent mechanics can be seen as a geodesic equation with respect to some (non-linear) connection on the tangent bundle $TX\\to X$ of relativistic velocities. Using this fact, the relationship between relativistic and non-relativistic equations of motion is studied.
Meson-Baryon Interactions in Unitarized Chiral Perturbation Theory
García-Recio, C; Ruiz-Arriola, E; Vacas, M J V
2003-01-01
Meson-Baryon Interactions can be successfully described using both Chiral Symmetry and Unitarity. The $s-$wave meson-baryon scattering amplitude is analyzed in a Bethe-Salpeter coupled channel formalism incorporating Chiral Symmetry in the potential. Two body coupled channel unitarity is exactly preserved. The needed two particle irreducible matrix amplitude is taken from lowest order Chiral Perturbation Theory in a relativistic formalism. Off-shell behavior is parameterized in terms of low energy constants. The relation to the heavy baryon limit is discussed. The position of the complex poles in the second Riemann sheet of the scattering amplitude determine masses and widths baryonic resonances of the N(1535), N(1670), $\\Lambda (1405)$ and $\\Lambda(1670)$ resonances which compare well with accepted numbers.
Applications of chiral symmetry
Pisarski, R D
1995-01-01
I discuss several topics in the applications of chiral symmetry at nonzero temperature, including: where the rho goes, disoriented chiral condensates, and the phase diagram for QCD with 2+1 flavors. (Based upon talks presented at the "Workshop on Finite Temperature QCD", Wuhan, P.R.C., April, 1994.)
Relativistic spherical plasma waves
Bulanov, S. S.; Maksimchuk, A.; Schroeder, C. B.; Zhidkov, A. G.; Esarey, E.; Leemans, W. P.
2012-02-01
Tightly focused laser pulses that diverge or converge in underdense plasma can generate wake waves, having local structures that are spherical waves. Here we study theoretically and numerically relativistic spherical wake waves and their properties, including wave breaking.
Relativistic GLONASS and geodesy
Mazurova, E. M.; Kopeikin, S. M.; Karpik, A. P.
2016-12-01
GNSS technology is playing a major role in applications to civil, industrial and scientific areas. Nowadays, there are two fully functional GNSS: American GPS and Russian GLONASS. Their data processing algorithms have been historically based on the Newtonian theory of space and time with only a few relativistic effects taken into account as small corrections preventing the system from degradation on a fairly long time. Continuously growing accuracy of geodetic measurements and atomic clocks suggests reconsidering the overall approach to the GNSS theoretical model based on the Einstein theory of general relativity. This is essentially more challenging but fundamentally consistent theoretical approach to relativistic space geodesy. In this paper, we overview the basic principles of the relativistic GNSS model and explain the advantages of such a system for GLONASS and other positioning systems. Keywords: relativistic GLONASS, Einstein theory of general relativity.
Bliokh, Konstantin Y
2011-01-01
We consider the relativistic deformation of quantum waves and mechanical bodies carrying intrinsic angular momentum (AM). When observed in a moving reference frame, the centroid of the object undergoes an AM-dependent transverse shift. This is the relativistic analogue of the spin Hall effect, which occurs in free space without any external fields. Remarkably, the shifts of the geometric and energy centroids differ by a factor of 2, and both centroids are crucial for the correct Lorentz transformations of the AM tensor. We examine manifestations of the relativistic Hall effect in quantum vortices, mechanical flywheel, and discuss various fundamental aspects of the phenomenon. The perfect agreement of quantum and relativistic approaches allows applications at strikingly different scales: from elementary spinning particles, through classical light, to rotating black-holes.
Geometrical approach to central molecular chirality: a chirality selection rule
Capozziello, S.; Lattanzi, A
2004-01-01
Chirality is of primary importance in many areas of chemistry and has been extensively investigated since its discovery. We introduce here the description of central chirality for tetrahedral molecules using a geometrical approach based on complex numbers. According to this representation, for a molecule having n chiral centres, it is possible to define an index of chirality. Consequently a chirality selection rule has been derived which allows the characterization of a molecule as achiral, e...
Exact Relativistic 'Antigravity' Propulsion
Felber, F S
2006-01-01
The Schwarzschild solution is used to find the exact relativistic motion of a payload in the gravitational field of a mass moving with constant velocity. At radial approach or recession speeds faster than 3^-1/2 times the speed of light, even a small mass gravitationally repels a payload. At relativistic speeds, a suitable mass can quickly propel a heavy payload from rest nearly to the speed of light with negligible stresses on the payload.
Exact Relativistic `Antigravity' Propulsion
Felber, Franklin S.
2006-01-01
The Schwarzschild solution is used to find the exact relativistic motion of a payload in the gravitational field of a mass moving with constant velocity. At radial approach or recession speeds faster than 3-1/2 times the speed of light, even a small mass gravitationally repels a payload. At relativistic speeds, a suitable mass can quickly propel a heavy payload from rest nearly to the speed of light with negligible stresses on the payload.
Relativistic quantum revivals.
Strange, P
2010-03-26
Quantum revivals are now a well-known phenomena within nonrelativistic quantum theory. In this Letter we display the effects of relativity on revivals and quantum carpets. It is generally believed that revivals do not occur within a relativistic regime. Here we show that while this is generally true, it is possible, in principle, to set up wave packets with specific mathematical properties that do exhibit exact revivals within a fully relativistic theory.
Claudino, D; Gargano, R; Carvalho-Silva, Valter H; E Silva, Geraldo M; da Cunha, W F
2016-07-21
The present paper concludes our series of kinetics studies on the reactions involved in the complex mechanism of nitrogen trifluoride decomposition. Two other related reactions that, along with this mechanism, take part in an efficient boron nitride growth process are also investigated. We report results concerning two abstraction reactions, namely NF2 + N ⇄ 2NF and NF3 + NF ⇄ 2NF2, and two dissociations, N2F4 ⇄ 2NF2 and N2F3 ⇄ NF2 + NF. State-of-the-art electronic structure calculations at the CCSD(T)/cc-pVTZ level of theory were considered to determine geometries and frequencies of reactants, products, and transition states. Extrapolation of the energies to the complete basis set limit was used to obtain energies of all the species. We applied transition state theory to compute thermal rate constants including Wigner, Eckart, Bell, and deformed theory corrections in order to take tunneling effects into account. The obtained results are in good agreement with the experimental data available in the literature and are expected to provide a better phenomenological understanding of the NF3 decomposition role in the boron nitride growth for a wide range of temperature values.
Linker, Gerrit-Jan; Loosdrecht , van Paul H.M.; van Duijnen, Piet Th.; Broer, Ria
2015-01-01
The insulating and conducting phases of (EDO-TTF)(2)PF6 were studied by all electron, periodic Hartre-Fock and hybrid density functional calculations. Electronic properties, such as the electronic band structure, the density of states and the Fermi surface are discussed in relation to the metal-insu
Lantri, T.; Bentata, S.; Bouadjemi, B.; Benstaali, W.; Bouhafs, B.; Abbad, A.; Zitouni, A.
2016-12-01
Using the first-principle calculations, we have investigated the structural, elastic, optoelectronic and magnetic properties of Co2MnSi Heusler alloy. Based on the density functional theory (DFT) and hiring the full-potential linearized augmented plane wave (FP-LAPW) method, we have used five approaches: the Hybrid on-site exact exchange, the Local Spin Density Approximation (LSDA), the LSDA+U, the Generalized Gradient Approximation GGA and GGA+U; where the Hubbard on-site Coulomb interaction correction U is calculated by constraint local density approximation for Co and Mn atoms. Our results show that the highly-ordered Co2MnSi alloy is a ductile, stiff and anisotropic material. It has a half-metallic ferromagnetic character with an integer magnetic moment of 5 μB which is in good agreement with the Slater-Pauling rule.
Lantri, T. [Laboratory of Technology and Solid’s Properties, Faculty of Sciences and Technology, Abdelhamid Ibn Badis University, BP 227, Mostaganem 27000 (Algeria); Bentata, S., E-mail: sam_bentata@yahoo.com [Laboratory of Technology and Solid’s Properties, Faculty of Sciences and Technology, Abdelhamid Ibn Badis University, BP 227, Mostaganem 27000 (Algeria); Bouadjemi, B.; Benstaali, W. [Laboratory of Technology and Solid’s Properties, Faculty of Sciences and Technology, Abdelhamid Ibn Badis University, BP 227, Mostaganem 27000 (Algeria); Bouhafs, B. [Modelling and Simulation in Materials Science Laboratory, Djillali Liabès University of Sidi Bel-Abbès, 22000 Sidi Bel-Abbes (Algeria); Abbad, A. [Laboratory of Technology and Solid’s Properties, Faculty of Sciences and Technology, Abdelhamid Ibn Badis University, BP 227, Mostaganem 27000 (Algeria); Modelling and Simulation in Materials Science Laboratory, Djillali Liabès University of Sidi Bel-Abbès, 22000 Sidi Bel-Abbes (Algeria); Zitouni, A. [Laboratory of Technology and Solid’s Properties, Faculty of Sciences and Technology, Abdelhamid Ibn Badis University, BP 227, Mostaganem 27000 (Algeria)
2016-12-01
Using the first-principle calculations, we have investigated the structural, elastic, optoelectronic and magnetic properties of Co{sub 2}MnSi Heusler alloy. Based on the density functional theory (DFT) and hiring the full-potential linearized augmented plane wave (FP-LAPW) method, we have used five approaches: the Hybrid on-site exact exchange, the Local Spin Density Approximation (LSDA), the LSDA+U, the Generalized Gradient Approximation GGA and GGA+U; where the Hubbard on-site Coulomb interaction correction U is calculated by constraint local density approximation for Co and Mn atoms. Our results show that the highly-ordered Co{sub 2}MnSi alloy is a ductile, stiff and anisotropic material. It has a half-metallic ferromagnetic character with an integer magnetic moment of 5 µB which is in good agreement with the Slater-Pauling rule. - Highlights: • Each approach gives a half magnetic compound. • EECE gives the largest gap. • Elastic properties show a stiff, ductile and anisotropic material. • Electronic properties are similar for the five approaches. • Total magnetic moment is the same for the five approaches (5 µB).
Miranda, R. P.; Fisher, A. J.; Stella, L.; Horsfield, A. P.
2011-06-01
Conjugated polymers have attracted considerable attention in the last few decades due to their potential for optoelectronic applications. A key step that needs optimisation is charge carrier separation following photoexcitation. To understand better the dynamics of the exciton prior to charge separation, we have performed simulations of the formation and dynamics of localised excitations in single conjugated polymer strands. We use a nonadiabatic molecular dynamics method which allows for the coupled evolution of the nuclear degrees of freedom and of multiconfigurational electronic wavefunctions. We show the relaxation of electron-hole pairs to form excitons and oppositely charged polaron pairs and discuss the modifications to the relaxation process predicted by the inclusion of the Coulomb interaction between the carriers. The issue of charge photogeneration in conjugated polymers in dilute solution is also addressed.
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.
Woldu, Ameha Seyoum; Mai, Joachim
2012-01-01
The present study aims to establish the relationship between the reported radical-scavenging activities of flavonoids and some enthalpy changes that may occur during flavonoids' reactions with free radicals. Eight flavonoids were chosen for the study on the basis of their structural merits and reported 1,1-diphenyl-2-picryl-hydrazyl scavenging activities. Enthalpy changes accompanying interconversions between selected conformations (including spin multiplicities) and homolytic dissociations were estimated. A novel relationship exists between the total enthalpy of reaction for the abstraction of two hydrogen atoms from flavonoids, their reported radical-scavenging activities and the enthalpy of the homolytic dissociation of hydrogen molecule (104.206 kcal mol(-1)). Only those flavonoids which could give up two hydrogen atoms with total enthalpy changes well below 104.206 kcal mol(-1) were active radical scavengers. By appealing to equilibrium dynamics, we demonstrated that, for flavonoids to be able to donate hydrogen atoms, the change in enthalpy accompanying the abstraction of two hydrogen atoms needs to be less than 104.206 kcal mol(-1). This condition does not seem to be restricted to flavonoids only but rather generally applicable to chian-breaking antioxidants. Thermodynamical relationships may be the most important factors governing the radical-scavenging reactions of flavonoids and possibly other compounds as well. Nevertheless, a more complete characterization of antioxidants would necessitate kinetic analysis.
Relativistic viscoelastic fluid mechanics.
Fukuma, Masafumi; Sakatani, Yuho
2011-08-01
A detailed study is carried out for the relativistic theory of viscoelasticity which was recently constructed on the basis of Onsager's linear nonequilibrium thermodynamics. After rederiving the theory using a local argument with the entropy current, we show that this theory universally reduces to the standard relativistic Navier-Stokes fluid mechanics in the long time limit. Since effects of elasticity are taken into account, the dynamics at short time scales is modified from that given by the Navier-Stokes equations, so that acausal problems intrinsic to relativistic Navier-Stokes fluids are significantly remedied. We in particular show that the wave equations for the propagation of disturbance around a hydrostatic equilibrium in Minkowski space-time become symmetric hyperbolic for some range of parameters, so that the model is free of acausality problems. This observation suggests that the relativistic viscoelastic model with such parameters can be regarded as a causal completion of relativistic Navier-Stokes fluid mechanics. By adjusting parameters to various values, this theory can treat a wide variety of materials including elastic materials, Maxwell materials, Kelvin-Voigt materials, and (a nonlinearly generalized version of) simplified Israel-Stewart fluids, and thus we expect the theory to be the most universal description of single-component relativistic continuum materials. We also show that the presence of strains and the corresponding change in temperature are naturally unified through the Tolman law in a generally covariant description of continuum mechanics.
Molecular model for chirality phenomena.
Latinwo, Folarin; Stillinger, Frank H; Debenedetti, Pablo G
2016-10-21
Chirality is a hallmark feature for molecular recognition in biology and chemical physics. We present a three-dimensional continuum model for studying chirality phenomena in condensed phases using molecular simulations. Our model system is based upon a simple four-site molecule and incorporates non-trivial kinetic behavior, including the ability to switch chirality or racemize, as well as thermodynamics arising from an energetic preference for specific chiral interactions. In particular, we introduce a chiral renormalization parameter that can locally favor either homochiral or heterochiral configurations. Using this model, we explore a range of chirality-specific phenomena, including the kinetics of chiral inversion, the mechanism of spontaneous chiral symmetry breaking in the liquid, chirally driven liquid-liquid phase separation, and chiral crystal structures.
Applications of chiral symmetry
Pisarski, R.D.
1995-03-01
The author discusses several topics in the applications of chiral symmetry at nonzero temperature. First, where does the rho go? The answer: up. The restoration of chiral symmetry at a temperature T{sub {chi}} implies that the {rho} and a{sub 1} vector mesons are degenerate in mass. In a gauged linear sigma model the {rho} mass increases with temperature, m{sub {rho}}(T{sub {chi}}) > m{sub {rho}}(0). The author conjectures that at T{sub {chi}} the thermal {rho} - a{sub 1}, peak is relatively high, at about {approximately}1 GeV, with a width approximately that at zero temperature (up to standard kinematic factors). The {omega} meson also increases in mass, nearly degenerate with the {rho}, but its width grows dramatically with temperature, increasing to at least {approximately}100 MeV by T{sub {chi}}. The author also stresses how utterly remarkable the principle of vector meson dominance is, when viewed from the modern perspective of the renormalization group. Secondly, he discusses the possible appearance of disoriented chiral condensates from {open_quotes}quenched{close_quotes} heavy ion collisions. It appears difficult to obtain large domains of disoriented chiral condensates in the standard two flavor model. This leads to the last topic, which is the phase diagram for QCD with three flavors, and its proximity to the chiral critical point. QCD may be very near this chiral critical point, and one might thereby generated large domains of disoriented chiral condensates.
Chiral supergravity and anomalies
Mielke, E W; Macias, Alfredo; Mielke, Eckehard W.
1999-01-01
Similarily as in the Ashtekar approach, the translational Chern-Simons term is, as a generating function, instrumental for a chiral reformulation of simple (N=1) supergravity. After applying the algebraic Cartan relation between spin and torsion, the resulting canonical transformation induces not only decomposition of the gravitational fields into selfdual and antiselfdual modes, but also a splitting of the Rarita-Schwinger fields into their chiral parts in a natural way. In some detail, we also analyze the consequences for axial and chiral anomalies.
Spectral signatures of chirality
Pedersen, Jesper Goor; Mortensen, Asger
2009-01-01
We present a new way of measuring chirality, via the spectral shift of photonic band gaps in one-dimensional structures. We derive an explicit mapping of the problem of oblique incidence of circularly polarized light on a chiral one-dimensional photonic crystal with negligible index contrast...... to the formally equivalent problem of linearly polarized light incident on-axis on a non-chiral structure with index contrast. We derive analytical expressions for the first-order shifts of the band gaps for negligible index contrast. These are modified to give good approximations to the band gap shifts also...
Catalysis of Dynamical Chiral Symmetry Breaking by Chiral Chemical Potential
Braguta, V V
2016-01-01
In this paper we study the properties of media with chiral imbalance parameterized by chiral chemical potential. It is shown that depending on the strength of interaction between constituents in the media the chiral chemical potential either creates or enhances dynamical chiral symmetry breaking. Thus the chiral chemical potential plays a role of the catalyst of dynamical chiral symmetry breaking. Physically this effect results from the appearance of the Fermi surface and additional fermion states on this surface which take part in dynamical chiral symmetry breaking. An interesting conclusion which can be drawn is that at sufficiently small temperature chiral plasma is unstable with respect to condensation of Cooper pairs and dynamical chiral symmetry breaking even for vanishingly small interactions between constituents.
Novozhilov, V Yu; Novozhilov, Victor; Novozhilov, Yuri
2002-01-01
We discuss specific features of color chiral solitons (asymptotics, possibility of confainment, quantization) at example of isolated SU(2) color skyrmions, i.e. skyrmions in a background field which is the vacuum field forming the gluon condensate.
van den Broek, M; Van den Broeck, C
2008-04-04
We present the exact analysis of a chiral Brownian motor and heat pump. Optimization of the construction predicts, for a nanoscale device, frequencies of the order of kHz and cooling rates of the order of femtojoule per second.
Van Den Broek, Martijn; Van Den Broeck, Christian
2007-01-01
We present the exact analysis of a chiral Brownian motor and heat pump. Optimization of the construction predicts, for a nanoscale device, frequencies of the order of kHz and cooling rates of the order of femtojoule per second.
Electrodynamics of chiral matter
Qiu, Zebin; Cao, Gaoqing; Huang, Xu-Guang
2017-02-01
Many-body systems with chiral fermions can exhibit novel transport phenomena that violate parity and time-reversal symmetries, such as the chiral magnetic effect, the anomalous Hall effect, and the anomalous generation of charge. Based on the Maxwell-Chern-Simons electrodynamics, we examine some electromagnetic and optical properties of such systems including the electrostatics, the magnetostatics, the propagation of electromagnetic waves, the novel optical effects, etc.
Goldstein Gary R.
2015-01-01
Full Text Available Nucleon spin structure, transversity and the tensor charge are of central importance to understanding the role of QCD in hadronic physics. A new approach to measuring orbital angular momenta of quarks in the proton via twist 3 GPDs is shown. The “flexible parametrization” of chiral even GPDs is reviewed and its transformation into the chiral odd sector is discussed. The resulting parametrization is applied to recent data on π0 and η electroproduction.
Relativistic theories of materials
Bressan, Aldo
1978-01-01
The theory of relativity was created in 1905 to solve a problem concerning electromagnetic fields. That solution was reached by means of profound changes in fundamental concepts and ideas that considerably affected the whole of physics. Moreover, when Einstein took gravitation into account, he was forced to develop radical changes also in our space-time concepts (1916). Relativistic works on heat, thermodynamics, and elasticity appeared as early as 1911. However, general theories having a thermodynamic basis, including heat conduction and constitutive equations, did not appear in general relativity until about 1955 for fluids and appeared only after 1960 for elastic or more general finitely deformed materials. These theories dealt with materials with memory, and in this connection some relativistic versions of the principle of material indifference were considered. Even more recently, relativistic theories incorporating finite deformations for polarizable and magnetizable materials and those in which couple s...
Relativistic Quantum Communication
Hosler, Dominic
2013-01-01
In this Ph.D. thesis, I investigate the communication abilities of non-inertial observers and the precision to which they can measure parametrized states. I introduce relativistic quantum field theory with field quantisation, and the definition and transformations of mode functions in Minkowski, Schwarzschild and Rindler spaces. I introduce information theory by discussing the nature of information, defining the entropic information measures, and highlighting the differences between classical and quantum information. I review the field of relativistic quantum information. We investigate the communication abilities of an inertial observer to a relativistic observer hovering above a Schwarzschild black hole, using the Rindler approximation. We compare both classical communication and quantum entanglement generation of the state merging protocol, for both the single and dual rail encodings. We find that while classical communication remains finite right up to the horizon, the quantum entanglement generation tend...
Relativistic quantum mechanics
Horwitz, Lawrence P
2015-01-01
This book describes a relativistic quantum theory developed by the author starting from the E.C.G. Stueckelberg approach proposed in the early 40s. In this framework a universal invariant evolution parameter (corresponding to the time originally postulated by Newton) is introduced to describe dynamical evolution. This theory is able to provide solutions for some of the fundamental problems encountered in early attempts to construct a relativistic quantum theory. A relativistically covariant construction is given for which particle spins and angular momenta can be combined through the usual rotation group Clebsch-Gordan coefficients. Solutions are defined for both the classical and quantum two body bound state and scattering problems. The recently developed quantum Lax-Phillips theory of semigroup evolution of resonant states is described. The experiment of Lindner and coworkers on interference in time is discussed showing how the property of coherence in time provides a simple understanding of the results. Th...
Handbook of relativistic quantum chemistry
Liu, Wenjian (ed.) [Peking Univ., Beijing (China). Center for Computational Science and Engineering
2017-03-01
This handbook focuses on the foundations of relativistic quantum mechanics and addresses a number of fundamental issues never covered before in a book. For instance: How can many-body theory be combined with quantum electrodynamics? How can quantum electrodynamics be interfaced with relativistic quantum chemistry? What is the most appropriate relativistic many-electron Hamiltonian? How can we achieve relativistic explicit correlation? How can we formulate relativistic properties? - just to name a few. Since relativistic quantum chemistry is an integral component of computational chemistry, this handbook also supplements the ''Handbook of Computational Chemistry''. Generally speaking, it aims to establish the 'big picture' of relativistic molecular quantum mechanics as the union of quantum electrodynamics and relativistic quantum chemistry. Accordingly, it provides an accessible introduction for readers new to the field, presents advanced methodologies for experts, and discusses possible future perspectives, helping readers understand when/how to apply/develop the methodologies.
Relativistic electronic dressing
Attaourti, Y
2002-01-01
We study the effects of the relativistic electronic dressing in laser-assisted electron-hydrogen atom elastic collisions. We begin by considering the case when no radiation is present. This is necessary in order to check the consistency of our calculations and we then carry out the calculations using the relativistic Dirac-Volkov states. It turns out that a simple formal analogy links the analytical expressions of the differential cross section without laser and the differential cross section in presence of a laser field.
Fabian, A C; Parker, M L
2014-01-01
Broad emission lines, particularly broad iron-K lines, are now commonly seen in the X-ray spectra of luminous AGN and Galactic black hole binaries. Sensitive NuSTAR spectra over the energy range of 3-78 keV and high frequency reverberation spectra now confirm that these are relativistic disc lines produced by coronal irradiation of the innermost accretion flow around rapidly spinning black holes. General relativistic effects are essential in explaining the observations. Recent results are briefly reviewed here.
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.
The special relativistic shock tube
Thompson, Kevin W.
1986-01-01
The shock-tube problem has served as a popular test for numerical hydrodynamics codes. The development of relativistic hydrodynamics codes has created a need for a similar test problem in relativistic hydrodynamics. The analytical solution to the special relativistic shock-tube problem is presented here. The relativistic shock-jump conditions and rarefaction solution which make up the shock tube are derived. The Newtonian limit of the calculations is given throughout.
The chiral magnetic wave in an expanding QCD fluid
Taghavi, Seyed Farid
2015-01-01
As a consequence of the chiral anomaly, the hydrodynamics of hot QCD matter coupled to QED allows for a long-wavelength mode of chiral charge density, the chiral magnetic wave (CMW), that provides for a mechanism of electric charge separation along the direction of an external magnetic field. Here, we investigate the efficiency of this mechanism for values of the time-dependent magnetic field and of the energy density attained in the hot QCD matter of ultra-relativistic heavy ion collisions. To this end, we derive the CMW equations of motion for expanding systems by treating the CMW as a charge perturbation on top of an expanding Bjorken-type background field in the limit of small chemical potential. Both, approximate analytical and full numerical solutions to these equations of motion indicate that for the lifetime and thermodynamic conditions of ultra-relativistic heavy ion collisions, the efficiency of CMW-induced electric charge separation decreases with increasing center of mass energy and that the effec...
Transport coefficients in Chiral Perturbation Theory
Fernandez-Fraile, D.; Gomez Nicola, A. [Universidad Complutense, Departamentos de Fisica Teorica I y II, Madrid (Spain)
2007-03-15
We present recent results on the calculation of transport coefficients for a pion gas at zero chemical potential in Chiral Perturbation Theory (ChPT) using the Linear Response Theory (LRT). More precisely, we show the behavior of DC conductivity and shear viscosity at low temperatures. To compute transport coefficients, the standard power counting of ChPT has to be modified. The effects derived from imposing unitarity are also analyzed. As physical applications in relativistic heavy-ion collisions, we show the relation of the DC conductivity to soft-photon production and phenomenological effects related to a non-zero shear viscosity. In addition, our values for the shear viscosity to entropy ratio satisfy the KSS bound. (orig.)
Chiral Random Matrix Theory and Chiral Perturbation Theory
Damgaard, P H
2011-01-01
Spontaneous breaking of chiral symmetry in QCD has traditionally been inferred indirectly through low-energy theorems and comparison with experiments. Thanks to the understanding of an unexpected connection between chiral Random Matrix Theory and chiral Perturbation Theory, the spontaneous breaking of chiral symmetry in QCD can now be shown unequivocally from first principles and lattice simulations. In these lectures I give an introduction to the subject, starting with an elementary discussion of spontaneous breaking of global symmetries.
Chiral Random Matrix Theory and Chiral Perturbation Theory
Damgaard, Poul H, E-mail: phdamg@nbi.dk [Niels Bohr International Academy and Discovery Center, The Niels Bohr Institute, Blegdamsvej 17, DK-2100 Copenhagen (Denmark)
2011-04-01
Spontaneous breaking of chiral symmetry in QCD has traditionally been inferred indirectly through low-energy theorems and comparison with experiments. Thanks to the understanding of an unexpected connection between chiral Random Matrix Theory and chiral Perturbation Theory, the spontaneous breaking of chiral symmetry in QCD can now be shown unequivocally from first principles and lattice simulations. In these lectures I give an introduction to the subject, starting with an elementary discussion of spontaneous breaking of global symmetries.
Suzuki, Nozomu; Wang, Yichun; Elvati, Paolo; Qu, Zhi-Bei; Kim, Kyoungwon; Jiang, Shuang; Baumeister, Elizabeth; Lee, Jaewook; Yeom, Bongjun; Bahng, Joong Hwan; Lee, Jaebeom; Violi, Angela; Kotov, Nicholas A
2016-02-23
Chiral nanostructures from metals and semiconductors attract wide interest as components for polarization-enabled optoelectronic devices. Similarly to other fields of nanotechnology, graphene-based materials can greatly enrich physical and chemical phenomena associated with optical and electronic properties of chiral nanostructures and facilitate their applications in biology as well as other areas. Here, we report that covalent attachment of l/d-cysteine moieties to the edges of graphene quantum dots (GQDs) leads to their helical buckling due to chiral interactions at the "crowded" edges. Circular dichroism (CD) spectra of the GQDs revealed bands at ca. 210-220 and 250-265 nm that changed their signs for different chirality of the cysteine edge ligands. The high-energy chiroptical peaks at 210-220 nm correspond to the hybridized molecular orbitals involving the chiral center of amino acids and atoms of graphene edges. Diverse experimental and modeling data, including density functional theory calculations of CD spectra with probabilistic distribution of GQD isomers, indicate that the band at 250-265 nm originates from the three-dimensional twisting of the graphene sheet and can be attributed to the chiral excitonic transitions. The positive and negative low-energy CD bands correspond to the left and right helicity of GQDs, respectively. Exposure of liver HepG2 cells to L/D-GQDs reveals their general biocompatibility and a noticeable difference in the toxicity of the stereoisomers. Molecular dynamics simulations demonstrated that d-GQDs have a stronger tendency to accumulate within the cellular membrane than L-GQDs. Emergence of nanoscale chirality in GQDs decorated with biomolecules is expected to be a general stereochemical phenomenon for flexible sheets of nanomaterials.
Bruce, Adam L
2015-01-01
We show the traditional rocket problem, where the ejecta velocity is assumed constant, can be reduced to an integral quadrature of which the completely non-relativistic equation of Tsiolkovsky, as well as the fully relativistic equation derived by Ackeret, are limiting cases. By expanding this quadrature in series, it is shown explicitly how relativistic corrections to the mass ratio equation as the rocket transitions from the Newtonian to the relativistic regime can be represented as products of exponential functions of the rocket velocity, ejecta velocity, and the speed of light. We find that even low order correction products approximate the traditional relativistic equation to a high accuracy in flight regimes up to $0.5c$ while retaining a clear distinction between the non-relativistic base-case and relativistic corrections. We furthermore use the results developed to consider the case where the rocket is not moving relativistically but the ejecta stream is, and where the ejecta stream is massless.
Light-front representation of chiral dynamics with Delta isobar and large-N_c relations
Granados, C
2016-01-01
Transverse densities describe the spatial distribution of electromagnetic current in the nucleon at fixed light-front time. At peripheral distances b = O(M_pi^{-1}) the densities are governed by chiral dynamics and can be calculated model-independently using chiral effective field theory (EFT). Recent work has shown that the EFT results can be represented in first-quantized form, as overlap integrals of chiral light-front wave functions describing the transition of the nucleon to soft-pion-nucleon intermediate states, resulting in a quantum-mechanical picture of the peripheral transverse densities. We now extend this representation to include intermediate states with Delta isobars and implement relations based on the large-N_c limit of QCD. We derive the wave function overlap formulas for the Delta contributions to the peripheral transverse densities by way of a three-dimensional reduction of relativistic chiral EFT expressions. Our procedure effectively maintains rotational invariance and avoids the ambiguit...
Chiral anomalies and differential geometry
Zumino, B.
1983-10-01
Some properties of chiral anomalies are described from a geometric point of view. Topics include chiral anomalies and differential forms, transformation properties of the anomalies, identification and use of the anomalies, and normalization of the anomalies. 22 references. (WHK)
Superconductivity in a chiral nanotube
Qin, F.; Shi, W.; Ideue, T.; Yoshida, M.; Zak, A.; Tenne, R.; Kikitsu, T.; Inoue, D.; Hashizume, D.; Iwasa, Y.
2017-02-01
Chirality of materials are known to affect optical, magnetic and electric properties, causing a variety of nontrivial phenomena such as circular dichiroism for chiral molecules, magnetic Skyrmions in chiral magnets and nonreciprocal carrier transport in chiral conductors. On the other hand, effect of chirality on superconducting transport has not been known. Here we report the nonreciprocity of superconductivity--unambiguous evidence of superconductivity reflecting chiral structure in which the forward and backward supercurrent flows are not equivalent because of inversion symmetry breaking. Such superconductivity is realized via ionic gating in individual chiral nanotubes of tungsten disulfide. The nonreciprocal signal is significantly enhanced in the superconducting state, being associated with unprecedented quantum Little-Parks oscillations originating from the interference of supercurrent along the circumference of the nanotube. The present results indicate that the nonreciprocity is a viable approach toward the superconductors with chiral or noncentrosymmetric structures.
1990-09-26
Molecular Data. Using the non-relativistic Hartree-Fock self-consistent field method in- cluding the relativistic mass-velocity and Darwin terms in... Darwin terms, electron-electron contact terms and orbit-orbit interaction. The mass polarization correction is also included. To calculate the energies...Bartschat and Madison(6 and by Cartwright and Csanak (7) . Both calculations are restricted to P1-P 3 and thus do not predict out of plane effects like oo
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~\\%.
Coupled state analysis of electron excitations in asymmetric collision systems
Mehler, G.; Reus, T. de; Mueller, U.; Reinhardt, J.; Mueller, B.; Greiner, W.; Soff, G.
1985-11-01
A coupled channel formalism is presented, using relativistic basis states of the target atom. Screening effects are incorporated by means of an effective potential of the Hartree-Fock-Slater type. Relativistic wave packets are employed for the description of the continuum. The impact parameter dependence of the K-hole production in p-Ag collisions is calculated, including quadrupole contributions of the projectile Coulomb potential. The results are compared with experimental data. (orig.).
Relativistic cosmology; Cosmologia Relativista
Bastero-Gil, M.
2015-07-01
Relativistic cosmology is nothing but the study of the evolution of our universe expanding from the General Theory of Relativity, which describes the gravitational interaction at any scale and given its character far-reaching is the force that dominate the evolution of the universe. (Author)
Relativistic impulse dynamics.
Swanson, Stanley M
2011-08-01
Classical electrodynamics has some annoying rough edges. The self-energy of charges is infinite without a cutoff. The calculation of relativistic trajectories is difficult because of retardation and an average radiation reaction term. By reconceptuallizing electrodynamics in terms of exchanges of impulses rather than describing it by forces and potentials, we eliminate these problems. A fully relativistic theory using photonlike null impulses is developed. Numerical calculations for a two-body, one-impulse-in-transit model are discussed. A simple relationship between center-of-mass scattering angle and angular momentum was found. It reproduces the Rutherford cross section at low velocities and agrees with the leading term of relativistic distinguishable-particle quantum cross sections (Møller, Mott) when the distance of closest approach is larger than the Compton wavelength of the particle. Magnetism emerges as a consequence of viewing retarded and advanced interactions from the vantage point of an instantaneous radius vector. Radiation reaction becomes the local conservation of energy-momentum between the radiating particle and the emitted impulse. A net action is defined that could be used in developing quantum dynamics without potentials. A reinterpretation of Newton's laws extends them to relativistic motion.
Antippa, Adel F.
2009-01-01
We solve the problem of the relativistic rocket by making use of the relation between Lorentzian and Galilean velocities, as well as the laws of superposition of successive collinear Lorentz boosts in the limit of infinitesimal boosts. The solution is conceptually simple, and technically straightforward, and provides an example of a powerful…
Relativistic length agony continued
Redžić D.V.
2014-01-01
Full Text Available We made an attempt to remedy recent confusing treatments of some basic relativistic concepts and results. Following the argument presented in an earlier paper (Redžić 2008b, we discussed the misconceptions that are recurrent points in the literature devoted to teaching relativity such as: there is no change in the object in Special Relativity, illusory character of relativistic length contraction, stresses and strains induced by Lorentz contraction, and related issues. We gave several examples of the traps of everyday language that lurk in Special Relativity. To remove a possible conceptual and terminological muddle, we made a distinction between the relativistic length reduction and relativistic FitzGerald-Lorentz contraction, corresponding to a passive and an active aspect of length contraction, respectively; we pointed out that both aspects have fundamental dynamical contents. As an illustration of our considerations, we discussed briefly the Dewan-Beran-Bell spaceship paradox and the ‘pole in a barn’ paradox. [Projekat Ministarstva nauke Republike Srbije, br. 171028
Meson Structure in a Relativistic Many-Body Approach
Llanes-Estrada, F J; Llanes-Estrada, Felipe J.; Cotanch, Stephen R.
2000-01-01
Results from an extensive relativistic many-body analysis utilizing a realistic effective QCD Hamiltonian are presented for the meson spectrum. A comparative numerical study of the BCS, TDA and RPA treatments provides new, significant insight into the condensate structure of the vacuum, the chiral symmetry governance of the pion and the meson spin, orbital and flavor mass splitting contributions. In contrast to a previous glueball application, substantial quantitative differences are computed between TDA and RPA for the light quark sector with the pion emerging as a Goldstone boson only in the RPA.
Kojo, Toru; McLerran, Larry; Pisarski, Robert D
2009-01-01
We consider the formation of chiral density waves in Quarkyonic matter, which is a phase where cold, dense quarks experience confining forces. We model confinement following Gribov and Zwanziger, taking the gluon propagator, in Coulomb gauge and momentum space, as 1/(p^2)^2. We assume that the number of colors, N, is large, and that the quark chemical potential, mu, is much larger than renormalization mass scale, Lambda_QCD. To leading order in 1/N and Lambda_QCD, a gauge theory with Nf flavors of massless quarks in 3+1 dimensions naturally reduces to a gauge theory in 1+1 dimensions, with an enlarged flavor symmetry of SU(2Nf). Through an anomalous chiral rotation, in two dimensions a Fermi sea of massless quarks maps directly onto the corresponding theory in vacuum. A chiral condensate forms locally, and varies with the spatial position, z, as . Following Schon and Thies, we term this two dimensional pion condensate a (Quarkyonic) chiral spiral. Massive quarks also exhibit chiral spirals, with the magnitude...
Chiral Synthons in Pesticide Syntheses
Feringa, Bernard
1988-01-01
The use of chiral synthons in the preparation of enantiomerically pure pesticides is described in this chapter. Several routes to chiral synthons based on asymmetric synthesis or on natural products are illustrated. Important sources of chiral building blocks are reviewed. Furthermore the implicatio
Chiral fermions on the lattice
Jahn, O; Jahn, Oliver; Pawlowski, Jan M.
2002-01-01
We discuss topological obstructions to putting chiral fermions on an even dimensional lattice. The setting includes Ginsparg-Wilson fermions, but is more general. We prove a theorem which relates the total chirality to the difference of generalised winding numbers of chiral projection operators. For an odd number of Weyl fermions this implies that particles and anti-particles live in topologically different spaces.
Lodahl, Peter; Stobbe, Søren; Schneeweiss, Philipp; Volz, Jürgen; Rauschenbeutel, Arno; Pichler, Hannes; Zoller, Peter
2016-01-01
At the most fundamental level, the interaction between light and matter is manifested by the emission and absorption of single photons by single quantum emitters. Controlling light--matter interaction is the basis for diverse applications ranging from light technology to quantum--information processing. Many of these applications are nowadays based on photonic nanostructures strongly benefitting from their scalability and integrability. The confinement of light in such nanostructures imposes an inherent link between the local polarization and propagation direction of light. This leads to {\\em chiral light--matter interaction}, i.e., the emission and absorption of photons depend on the propagation direction and local polarization of light as well as the polarization of the emitter transition. The burgeoning research field of {\\em chiral quantum optics} offers fundamentally new functionalities and applications both for single emitters and ensembles thereof. For instance, a chiral light--matter interface enables...
Doped Chiral Polymer Metamaterials
Park, Cheol (Inventor); Kang, Jin Ho (Inventor); Gordon, Keith L. (Inventor); Sauti, Godfrey (Inventor); Lowther, Sharon E. (Inventor); Bryant, Robert G. (Inventor)
2017-01-01
Some implementations provide a composite material that includes a first material and a second material. In some implementations, the composite material is a metamaterial. The first material includes a chiral polymer (e.g., crystalline chiral helical polymer, poly-.gamma.-benzyl-L-glutamate (PBLG), poly-L-lactic acid (PLA), polypeptide, and/or polyacetylene). The second material is within the chiral polymer. The first material and the second material are configured to provide an effective index of refraction value for the composite material of 1 or less. In some implementations, the effective index of refraction value for the composite material is negative. In some implementations, the effective index of refraction value for the composite material of 1 or less is at least in a wavelength of one of at least a visible spectrum, an infrared spectrum, a microwave spectrum, and/or an ultraviolet spectrum.
Testa, B; Reist, M; Carrupt, P A
2000-07-01
The two enantiomers of a chiral drug may have vastly different pharmacodynamic and pharmacokinetic properties. As a result, the research and development of chiral drugs raises specific problems some of which are discussed here. Thus, various pharmacokinetic interactions may involve two enantiomers, as seen for example when one enantiomer inhibits the metabolism of the other and modifies its effects. A different situation occurs when a third compound stereoselectively inhibits the metabolism of one of the two enantiomers. Another problem examined here results from the lack of configurational stability of some chiral drugs, a little known phenomenon whose consequences can be of pharmacological or pharmaceutical significance depending on the rate of the reaction of racemization or epimerisation. In-depth investigations are needed before choosing between a eutomer or a racemate.
H Weigel
2003-11-01
In this talk I review studies of hadron properties in bosonized chiral quark models for the quark ﬂavor dynamics. Mesons are constructed from Bethe–Salpeter equations and baryons emerge as chiral solitons. Such models require regularization and I show that the two-fold Pauli–Villars regularization scheme not only fully regularizes the effective action but also leads the scaling laws for structure functions. For the nucleon structure functions the present approach serves to determine the regularization prescription for structure functions whose leading moments are not given by matrix elements of local operators. Some numerical results are presented for the spin structure functions.
Photon production in relativistic nuclear collisions at SPS and RHIC energies
Turbide, S; Rapp, R; 10.1142/S0217751X0402258X
2004-01-01
Chiral Lagrangians are used to compute the production rate of photons from the hadronic phase of relativistic nuclear collisions. Special attention is paid to the role of the a/sub 1/ pseudovector. Calculations that include strange meson reactions, form factors, the use of consistent vector spectral densities, the emission from a quark-gluon plasma, and primordial nucleon-nucleon collisions reproduce the photon spectra measured at the Super Proton Synchrotron (SPS). Some predictions for the Relativistic Heavy Ion Collider (RHIC) are made.
A chiral covariant approach to $\\rho\\rho$ scattering
Gülmez, D; Oller, J A
2016-01-01
We analyze vector meson - vector meson scattering in a unitarized chiral theory based on a chiral covariant framework. We show that a pole assigned to the the scalar meson $f_0(1370)$ can be dynamically generated from the $\\rho\\rho$ interaction, while this is not the case for the tensor meson $f_2(1270)$ as found in earlier works. We show that the generation of the tensor state is untenable due to an artefact of the extreme non-relativistic kinematics used before. We further consider the effects arising from the coupling of channels with different orbital angular momenta. We suggest to use the formalism outlined here to obtain more reliable results for the dynamical generation of resonances in the vector-vector interaction.
A disoriented chiral condensate search at the Fermilab Tevatron
Convery, Mary Elizabeth [Case Western Reserve Univ., Cleveland, OH (United States)
1997-05-01
MiniMax (Fermilab T-864) was a small test/experiment at the Tevatron designed to search for disoriented chiral condensates (DCC) in the forward direction. Relativistic quantum field theory treats the vacuum as a medium, with bulk properties characterized by long-range order parameters. This has led to suggestions that regions of "disoriented vacuum" might be formed in high-energy collision processes. In particular, the approximate chiral symmetry of QCD could lead to regions of vacuum which have chiral order parameters disoriented to directions which have non-zero isospin, i.e. disoriented chiral condensates. A signature of DCC is the resulting distribution of the fraction of produced pions which are neutral. The MiniMax detector at the C0 collision region of the Tevatron was a telescope of 24 multi-wire proportional chambers (MWPC`s) with a lead converter behind the eighth MWPC, allowing the detection of charged particles and photon conversions in an acceptance approximately a circle of radius 0.6 in pseudorapidity-azimuthal-angle space, centered on pseudorapidity η ≈ 4. An electromagnetic calorimeter was located behind the MWPC telescope, and hadronic calorimeters and scintillator were located in the upstream anti-proton direction to tag diffractive events.
On chiral magnetic effect in Weyl superfluid 3He-A
Volovik, G E
2016-01-01
In the theory of the chiral anomaly in relativistic quantum field theories (RQFT) some results depend on regularization scheme at ultraviolet. In the chiral superfluid 3He-A, which contains two Weyl points and also experiences the effects of chiral anomaly, the "trans-Planckian" physics is known and the results can be obtained without regularization. We discuss this on example of the chiral magnetic effect (CME), which has been observed in 3He-A in 90's. There are two forms of the contribution of the CME to the Chern-Simons term in free energy, perturbative and non-perturbative. The perturbative term comes from the fermions living in the vicinity of the Weyl point, where the fermions are "relativistic" and obey the Weyl equation. The non-perturbative term originates from the deep vacuum, being determined by the separation of the two Weyl points. Both terms are obtained using the Adler-Bell-Jackiw equation for chiral anomaly, and both agree with the results of the microscopic calculations in the "trans-Plancki...
Relativistic Hydrodynamics with Wavelets
DeBuhr, Jackson; Anderson, Matthew; Neilsen, David; Hirschmann, Eric W
2015-01-01
Methods to solve the relativistic hydrodynamic equations are a key computational kernel in a large number of astrophysics simulations and are crucial to understanding the electromagnetic signals that originate from the merger of astrophysical compact objects. Because of the many physical length scales present when simulating such mergers, these methods must be highly adaptive and capable of automatically resolving numerous localized features and instabilities that emerge throughout the computational domain across many temporal scales. While this has been historically accomplished with adaptive mesh refinement (AMR) based methods, alternatives based on wavelet bases and the wavelet transformation have recently achieved significant success in adaptive representation for advanced engineering applications. This work presents a new method for the integration of the relativistic hydrodynamic equations using iterated interpolating wavelets and introduces a highly adaptive implementation for multidimensional simulati...
Low-energy NN scattering with a Brazilian chiral potential
Batista, E.F. [Universidade Estadual do Sudoeste da Bahia (UESB), Vitoria da Conquista, BA (Brazil); Rocha, C.A. [Instituto Federal de Educacao, Ciencia e Tecnologia de Sao Paulo (IFSP), SP (Brazil); Szpigel, S. [Universidade Presbiteriana Mackenzie (UPM), SP (Brazil); Timoteo, V.S. [Universidade Estadual de Campinas (UNICAMP), SP (Brazil)
2012-07-01
Full text: We apply the subtracted kernel method (SKM), a renormalization approach based on recursive multiple subtractions performed in the kernel of the scattering equation, to a Brazilian chiral nucleon-nucleon (NN) interactions up to next-to-next-to-next-to-leading-order (N3LO). We evaluate the phase shifts in the 1S0 and 3P0 channels and explicitly demonstrate that the SKM procedure is renormalization group invariant under the change of the subtraction scale through a non-relativistic Callan-Symanzik flow equation for the evolution of the renormalized NN interactions. (author)
Masses and Sigma Terms of Pentaquarks in Chiral Perturbation Theory
LI Xiao-Ya; L(U) Xiao-Fu
2006-01-01
Assuming that the recently θ+ and other exotic resonances belong to the pentaquark (-1-0) of SU(3)f with JP= 1/2, we constructed a relativistic effective lagrangian in the frame work of baryon chiral perturbation theory.The masses of pentaquarks under isospin symmetry is determined by calculating the propagator to one loop, where the extended on-mass-shell renormalization scheme is applied. Using the experimental data for masses of θ+, (I) and N, we estimated the mass of Σ. And the σ terms.
Pion Effect of Nuclear Matter in a Chiral Sigma Model
HU Jin-niu; Y.Ogawa; H.Toki; A.Hosaka; SHEN Hong
2009-01-01
We develop a new framework for the study of the nuclear matter based on the linear sigma model.We introduce a completely new viewpoint on the treatment of the nuclear matter with the inclusion of the pion.We extend the relativistic chiral mean field model by using the similar method in the tensor optimized shell model.We also regulate the pion-nucleon interaction by considering the form-factor and short range repulsion effects.We obtain the equation of state of nuclear matter and study the importance of the pion effect.
Relativistic heavy ion reactions
Brink, D.M.
1989-08-01
The theory of quantum chromodynamics predicts that if nuclear matter is heated to a sufficiently high temperature then quarks might become deconfined and a quark-gluon plasma could be produced. One of the aims of relativistic heavy ion experiments is to search for this new state of matter. These lectures survey some of the new experimental results and give an introduction to the theories used to interpret them. 48 refs., 4 tabs., 11 figs.
Relativistic spherical plasma waves
Bulanov, S S; Schroeder, C B; Zhidkov, A G; Esarey, E; Leemans, W P
2011-01-01
Tightly focused laser pulses as they diverge or converge in underdense plasma can generate wake waves, having local structures that are spherical waves. Here we report on theoretical study of relativistic spherical wake waves and their properties, including wave breaking. These waves may be suitable as particle injectors or as flying mirrors that both reflect and focus radiation, enabling unique X-ray sources and nonlinear QED phenomena.
Relativistic Quantum Noninvasive Measurements
Bednorz, Adam
2014-01-01
Quantum weak, noninvasive measurements are defined in the framework of relativity. Invariance with respect to reference frame transformations of the results in different models is discussed. Surprisingly, the bare results of noninvasive measurements are invariant for certain class of models, but not the detection error. Consequently, any stationary quantum realism based on noninvasive measurements will break, at least spontaneously, relativistic invariance and correspondence principle at zero temperature.
Relativistic cosmological hydrodynamics
Hwang, J
1997-01-01
We investigate the relativistic cosmological hydrodynamic perturbations. We present the general large scale solutions of the perturbation variables valid for the general sign of three space curvature, the cosmological constant, and generally evolving background equation of state. The large scale evolution is characterized by a conserved gauge invariant quantity which is the same as a perturbed potential (or three-space curvature) in the comoving gauge.
Relativistic gravity gradiometry
Bini, Donato; Mashhoon, Bahram
2016-12-01
In general relativity, relativistic gravity gradiometry involves the measurement of the relativistic tidal matrix, which is theoretically obtained from the projection of the Riemann curvature tensor onto the orthonormal tetrad frame of an observer. The observer's 4-velocity vector defines its local temporal axis and its local spatial frame is defined by a set of three orthonormal nonrotating gyro directions. The general tidal matrix for the timelike geodesics of Kerr spacetime has been calculated by Marck [Proc. R. Soc. A 385, 431 (1983)]. We are interested in the measured components of the curvature tensor along the inclined "circular" geodesic orbit of a test mass about a slowly rotating astronomical object of mass M and angular momentum J . Therefore, we specialize Marck's results to such a "circular" orbit that is tilted with respect to the equatorial plane of the Kerr source. To linear order in J , we recover the gravitomagnetic beating phenomenon [B. Mashhoon and D. S. Theiss, Phys. Rev. Lett. 49, 1542 (1982)], where the beat frequency is the frequency of geodetic precession. The beat effect shows up as a special long-period gravitomagnetic part of the relativistic tidal matrix; moreover, the effect's short-term manifestations are contained in certain post-Newtonian secular terms. The physical interpretation of this effect is briefly discussed.
Gravitationally confined relativistic neutrinos
Vayenas, C. G.; Fokas, A. S.; Grigoriou, D.
2017-09-01
Combining special relativity, the equivalence principle, and Newton’s universal gravitational law with gravitational rather than rest masses, one finds that gravitational interactions between relativistic neutrinos with kinetic energies above 50 MeV are very strong and can lead to the formation of gravitationally confined composite structures with the mass and other properties of hadrons. One may model such structures by considering three neutrinos moving symmetrically on a circular orbit under the influence of their gravitational attraction, and by assuming quantization of their angular momentum, as in the Bohr model of the H atom. The model contains no adjustable parameters and its solution, using a neutrino rest mass of 0.05 eV/c2, leads to composite state radii close to 1 fm and composite state masses close to 1 GeV/c2. Similar models of relativistic rotating electron - neutrino pairs give a mass of 81 GeV/c2, close to that of W bosons. This novel mechanism of generating mass suggests that the Higgs mass generation mechanism can be modeled as a latent gravitational field which gets activated by relativistic neutrinos.
Relativistic Radiation Mediated Shocks
Budnik, Ran; Sagiv, Amir; Waxman, Eli
2010-01-01
The structure of relativistic radiation mediated shocks (RRMS) propagating into a cold electron-proton plasma is calculated and analyzed. A qualitative discussion of the physics of relativistic and non relativistic shocks, including order of magnitude estimates for the relevant temperature and length scales, is presented. Detailed numerical solutions are derived for shock Lorentz factors $\\Gamma_u$ in the range $6\\le\\Gamma_u\\le30$, using a novel iteration technique solving the hydrodynamics and radiation transport equations (the protons, electrons and positrons are argued to be coupled by collective plasma processes and are treated as a fluid). The shock transition (deceleration) region, where the Lorentz factor $ \\Gamma $ drops from $ \\Gamma_u $ to $ \\sim 1 $, is characterized by high plasma temperatures $ T\\sim \\Gamma m_ec^2 $ and highly anisotropic radiation, with characteristic shock-frame energy of upstream and downstream going photons of a few~$\\times\\, m_ec^2$ and $\\sim \\Gamma^2 m_ec^2$, respectively.P...
Parker, Edward
2017-08-01
A nonrelativistic particle released from rest at the edge of a ball of uniform charge density or mass density oscillates with simple harmonic motion. We consider the relativistic generalizations of these situations where the particle can attain speeds arbitrarily close to the speed of light; generalizing the electrostatic and gravitational cases requires special and general relativity, respectively. We find exact closed-form relations between the position, proper time, and coordinate time in both cases, and find that they are no longer harmonic, with oscillation periods that depend on the amplitude. In the highly relativistic limit of both cases, the particle spends almost all of its proper time near the turning points, but almost all of the coordinate time moving through the bulk of the ball. Buchdahl's theorem imposes nontrivial constraints on the general-relativistic case, as a ball of given density can only attain a finite maximum radius before collapsing into a black hole. This article is intended to be pedagogical, and should be accessible to those who have taken an undergraduate course in general relativity.
The reaction pi N-> pi pi N in chiral effective field theory with explicit Delta(1232)
Siemens, D; Epelbaum, E; Krebs, H; Meißner, Ulf-G
2014-01-01
The reaction pi N -> pi pi N is studied at tree level up to next-to-leading order in the framework of manifestly covariant baryon chiral perturbation theory with explicit Delta(1232) degrees of freedom. Using total cross section data to determine the relevant low-energy constants, predictions are made for various differential as well as total cross sections at higher energies. A detailed comparison of results based on the heavy-baryon and relativistic formulations of chiral perturbation theory with and without explicit Delta degrees of freedom is given.
Kojo, Toru; Fukushima, Kenji; McLerran, Larry; Pisarski, Robert D
2011-01-01
We elaborate how to construct the interweaving chiral spirals in (2+1) dimensions, that is defined as a superposition of differently oriented chiral spirals. We divide the two-dimensional Fermi sea into distinct wedges characterized by the opening angle 2 Theta and the depth Q \\simeq pF, where pF is the Fermi momentum. Each wedge earns an energy gain by forming a single chiral spiral. The optimal values for Theta and Q are chosen by the balance between this energy gain and the energy costs from the deformed Fermi surface (dominant at large Theta) and patch-patch interactions (dominant at small Theta). We estimate these energy gains and costs by means of the expansions in terms of 1/Nc, Lambda_QCD/Q, and Theta using a non-local four-Fermi interaction model: At small 1/Nc the mass gap (chiral condensate) is large enough and the interaction among quarks and the condensate is local in momentum space thanks to the form factor in our non-local model. The fact that patch-patch interactions lie only near the patch bo...
Rossi, P; Rossi, Paolo; Tan, Chung I
1995-01-01
Principal chiral models on a d-1 dimensional simplex are introduced and studied analytically in the large N limit. The d = 0 , 2, 4 and \\infty models are explicitly solved. Relationship with standard lattice models and with few-matrix systems in the double scaling limit are discussed.
Point form relativistic quantum mechanics and relativistic SU(6)
Klink, W. H.
1993-01-01
The point form is used as a framework for formulating a relativistic quantum mechanics, with the mass operator carrying the interactions of underlying constituents. A symplectic Lie algebra of mass operators is introduced from which a relativistic harmonic oscillator mass operator is formed. Mass splittings within the degenerate harmonic oscillator levels arise from relativistically invariant spin-spin, spin-orbit, and tensor mass operators. Internal flavor (and color) symmetries are introduced which make it possible to formulate a relativistic SU(6) model of baryons (and mesons). Careful attention is paid to the permutation symmetry properties of the hadronic wave functions, which are written as polynomials in Bargmann spaces.
Chiral magnetic effect without chirality source in asymmetric Weyl semimetals
Kharzeev, Dmitri; Meyer, Rene
2016-01-01
We describe a new type of the Chiral Magnetic Effect (CME) that should occur in Weyl semimetals with an asymmetry in the dispersion relations of the left- and right-handed chiral Weyl fermions. In such materials, time-dependent pumping of electrons from a non-chiral external source generates a non-vanishing chiral chemical potential. This is due to the different capacities of the left- and right-handed (LH and RH) chiral Weyl cones arising from the difference in the density of states in the LH and RH cones. The chiral chemical potential then generates, via the chiral anomaly, a current along the direction of an applied magnetic field even in the absence of an external electric field. The source of chirality imbalance in this new setup is thus due to the band structure of the system and the presence of (non-chiral) electron source, and not due to the parallel electric and magnetic fields. We illustrate the effect by an argument based on the effective field theory, and by the chiral kinetic theory calculation f...
Relativistic magnetohydrodynamics in one dimension.
Lyutikov, Maxim; Hadden, Samuel
2012-02-01
We derive a number of solutions for one-dimensional dynamics of relativistic magnetized plasma that can be used as benchmark estimates in relativistic hydrodynamic and magnetohydrodynamic numerical codes. First, we analyze the properties of simple waves of fast modes propagating orthogonally to the magnetic field in relativistically hot plasma. The magnetic and kinetic pressures obey different equations of state, so that the system behaves as a mixture of gases with different polytropic indices. We find the self-similar solutions for the expansion of hot strongly magnetized plasma into vacuum. Second, we derive linear hodograph and Darboux equations for the relativistic Khalatnikov potential, which describe arbitrary one-dimensional isentropic relativistic motion of cold magnetized plasma and find their general and particular solutions. The obtained hodograph and Darboux equations are very powerful: A system of highly nonlinear, relativistic, time-dependent equations describing arbitrary (not necessarily self-similar) dynamics of highly magnetized plasma reduces to a single linear differential equation.
Anomalous transport model study of chiral magnetic effects in heavy ion collisions
Sun, Yifeng; Li, Feng
2016-01-01
Using an anomalous transport model for massless quarks, we study the effect of magnetic field on the elliptic flows of quarks and antiquarks in relativistic heavy ion collisions. With initial conditions from a blast wave model and assuming that the strong magnetic field produced in non-central heavy ion collisions can last for a sufficiently long time, we obtain an appreciable electric quadrupole moment in the transverse plane of a heavy ion collision, which subsequently leads to a splitting between the elliptic flows of quarks and antiquarks as expected from the chiral magnetic wave formed in the produced QGP and observed in experiments at the Relativistic Heavy Ion Collider (RHIC).
Detecting the chirality for coupled quantum dots
Cao Huijuan [Institute for Condensed Matter Physics, School of Physics and Telecommunication Engineering, South China Normal University, Guangzhou 510631 (China); Hu Lian [Institute for Condensed Matter Physics, School of Physics and Telecommunication Engineering, South China Normal University, Guangzhou 510631 (China)], E-mail: huliancaohj@yahoo.com
2008-04-21
We propose a scheme to detect the chirality for a system consisting of three coupled quantum dots. The chirality is found to be determined by the frequency of the transition between chiral states under the chiral symmetry broken perturbation. The results are important to construct quantum gates and to demonstrate chiral entangle states in the triangle spin dots.
Wu, Chao; Huang, Mei
2016-01-01
By using the boundary derivative expansion formalism of fluid/gravity correspondence, we study the chiral vortical separation effect in a strongly coupled nonconformal relativistic fluid in the background of D0-D4 Sakai-Sugimoto model. The relativistic fluid of this model is nonconformal with a conserved axial vector current, and the presence of the chiral vortical separation effect is induced by the addition of a Chern-Simons term in the bulk action. Except the non-dissipative anomalous viscous coefficient and the sound speed, all other thermal and hydrodynamical quantities of first order depend on the temperature and the axial chemical potential. Stability analysis shows that this anomalous relativistic fluid is stable and the doping of smeared D0-brane will slow down the sound speed.
Brazilian relativistic O(q**4) two-pion exchange nucleon nucleon potential: Parametrized version
C.A. da Rocha; R. Higa; M.R. Robilotta
2007-03-01
In our recent works we derived a chiral O(q4) two-pion exchange nucleon-nucleon potential (TPEP) formulated in a relativistic baryon (RB) framework, expressed in terms of the so called low energy constants (LECs) and functions representing covariant loop integrations. In order to facilitate the use of the potential in nuclear applications, we present a parametrized version of our configuration space TPEP.
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.
Recurrence relation for relativistic atomic matrix elements
Martínez y Romero, R P; Salas-Brito, A L
2000-01-01
Recurrence formulae for arbitrary hydrogenic radial matrix elements are obtained in the Dirac form of relativistic quantum mechanics. Our approach is inspired on the relativistic extension of the second hypervirial method that has been succesfully employed to deduce an analogous relationship in non relativistic quantum mechanics. We obtain first the relativistic extension of the second hypervirial and then the relativistic recurrence relation. Furthermore, we use such relation to deduce relativistic versions of the Pasternack-Sternheimer rule and of the virial theorem.
Soldering Chiralities; 2, Non-Abelian Case
Wotzasek, C
1996-01-01
We study the non-abelian extension of the soldering process of two chiral WZW models of opposite chiralities, resulting in a (non-chiral) WZW model living in a 2D space-time with non trivial Riemanian curvature.
Relativistic twins or sextuplets?
Sheldon, E S
2003-01-01
A recent study of the relativistic twin 'paradox' by Soni in this journal affirmed that 'A simple solution of the twin paradox also shows anomalous behaviour of rigidly connected distant clocks' but entailed a pedagogic hurdle which the present treatment aims to surmount. Two scenarios are presented: the first 'flight-plan' is akin to that depicted by Soni, with constant-velocity segments, while the second portrays an alternative mission undertaken with sustained acceleration and deceleration, illustrated quantitatively for a two-way spacecraft flight from Earth to Polaris (465.9 light years distant) and back.