Quantum Monte Carlo calculation for the neutron-rich Ca isotopes

We computed ground-state energies of calcium isotopes from ⁴²Ca to ⁴⁸Ca by means of the Auxiliary Field Diffusion Monte Carlo (AFDMC) method. Calculations were performed by replacing the ⁴⁰Ca core with a mean-field self-consistent potential computed using the Skyrme interaction. The energy of the external neutrons is calculated by projecting the ground state from a wave function built with the single-particle orbitals computed in the self-consistent external potential. The shells considered were the 1F _7/2 and the 1F _5/2 . The Hamiltonian employed is semi-realistic and includes tensor, spin-orbit and three-body forces. While absolute binding energies are too deep if compared with experimental data, the differences between the energies for nearly all isotopes are in very good agreement with the experimental data.     

Shape evolution for Sm isotopes in relativistic mean-field theory

The evolution of shape from the spherical to the axially deformed shapes in the Sm isotopes is investigated microscopically in relativistic mean-field theory. The microscopic and self-consistent quadrupole deformation constrained relativistic mean-field calculations show a clear shape change for the even-even Sm isotopes with N = 82-96. The potential surfaces for ¹⁴⁸Sm, ¹⁵⁰Sm and ¹⁵²Sm are found to be relatively flat, which may be the possible critical-point nuclei. By examining the single-particle spectra and nearest-neighbor spacing distribution of the single-particle levels, one finds that the single-particle levels in ¹⁴⁸Sm , ¹⁵⁰Sm, and ¹⁵²Sm distribute more uniformly.     

Shell structure fingerprints of tensor interaction

We address the consequences of strong tensor terms in the local energy density functional, resulting from fits to the f _5/2 -f _7/2 splittings in ⁴⁰Ca , ⁴⁸Ca , and ⁵⁶Ni . In this study, we focus on the tensor contribution to the nuclear binding energy. In particular, we show that it exhibits an interesting topological feature closely resembling that of the shell correction. We demonstrate that in the extreme single-particle scenario at spherical shape, the tensor contribution shows tensorial magic numbers equal to N(Z) = 14 , 32, 56, and 90, and that this structure is smeared out due to configuration mixing caused by pairing correlations and migration of proton/neutron sub-shells with neutron/proton shell filling. Based on a specific Skyrme-type functional SLy4_T, we show that the proton tensorial magic numbers shift with increasing neutron excess to Z = 14 , 28, and 50.     

Hartree-Fock and Hartree-Bogolyubov calculations inp shell nuclei

Hartree-Fock (HF) and Hartree-Fock-Bogolyubov (HFB) calculations have been performed for the 1p shell nuclei. Nuclear deformations are assumed to be at most axially symmetric. The HFB transformation is restricted to allow forp-p andn-n pairing only.Volkov's force, a soft-core, two-body interaction of semi-realistic nature, is used which does not produce any single-particle spin-orbit splittings. Coulomb force and the usual correction for centre-of-mass motion are taken into account. The calculations are carried out in a single-particle basis including all states up to principle oscillator quantum numberN=3 (in some cases,N=4). Binding energies, rms radii, density distributions, and quadrupole moments are calculated and found to be in reasonable agreement with experiment. Large Hartree-Fock energy gaps are obtained. They prevent the pairing correlations considered from becoming effective in an HFB approach and from changing the HF ground-state properties appreciably. In non-selfconjugate nuclei, the Pauli principle, rather than the Coulomb interaction, yields large differences between the charge and mass distributions. A theorem on selfconsistent symmetries is proved. The coefficients of the HFB transformation turn out to be real, if time-reversal and angular momentum projection flip are selfconsistent symmetries.     

Emergence of new magic numbers,N = 16 and 32 by tensor interaction in Skyrme–Hartree–Fock theory

Melting of N = 20 shell and development of N = 16 and 32 shells for neutron-rich nuclei have been studied extensively by including tensor interaction in Skyrme–Hartree–Fock theory optimized to reproduce the splitting Δ1f shells of ^40,48Ca and ⁵⁶Ni nuclei. Evolution of gap generated by the energy difference of single-particle levels ν2s _1/2 and ν1d _3/2 has been found to be responsible for shell closure at N = 16. The splitting pattern of spin–orbit partners 2p shell model state in Ca, Ti, Cr, Fe and Ni isotopes indicates the formation of a new shell at N = 32 region.     

Efficient electronic structure theory via hierarchical scale-adaptive coupled-cluster formalism: I. Theory and computational complexity analysis

ABSTRACT

A novel reduced-scaling, general-order coupled-cluster approach is formulated by exploiting hierarchical representations of many-body tensors, combined with the recently suggested formalism of scale-adaptive tensor algebra. Inspired by the hierarchical techniques from the renormalisation group approach, H/H²-matrix algebra and fast multipole method, the computational scaling reduction in our formalism is achieved via coarsening of quantum many-body interactions at larger interaction scales, thus imposing a hierarchical structure on many-body tensors of coupled-cluster theory. In our approach, the interaction scale can be defined on any appropriate Euclidean domain (spatial domain, momentum-space domain, energy domain, etc.). We show that the hierarchically resolved many-body tensors can reduce the storage requirements to O(N), where N is the number of simulated quantum particles. Subsequently, we prove that any connected many-body diagram consisting of a finite number of arbitrary-order tensors, e.g. an arbitrary coupled-cluster diagram, can be evaluated in O(NlogN) floating-point operations. On top of that, we suggest an additional approximation to further reduce the computational complexity of higher order coupled-cluster equations, i.e. equations involving higher than double excitations, which otherwise would introduce a large prefactor into formal O(NlogN) scaling.     

Weak violation of universality for polyelectrolyte chains: Variational theory and simulations

A variational approach is considered to calculate the free energy and the conformational properties of a polyelectrolyte chain in d dimensions. We consider in detail the case of pure Coulombic interactions between the monomers, when screening is not present, in order to compute the end-to-end distance and the asymptotic properties of the chain as a function of the polymer chain length N. We find R≃N ^ν(log N)^γ, where ν = and λ is the exponent which characterizes the long-range interaction U∝ 1/r ^λ. The exponent γ is shown to be non-universal, depending on the strength of the Coulomb interaction. We check our findings by a direct numerical minimization of the variational energy for chains of increasing size 2⁴ < N < 2¹⁵. The electrostatic blob picture, expected for small enough values of the interaction strength, is quantitatively described by the variational approach. We perform a Monte Carlo simulation for chains of length 2⁴ < N < 2¹⁰. The non-universal behavior of the exponent γ previously derived within the variational method is also confirmed by the simulation results. Non-universal behavior is found for a polyelectrolyte chain in d = 3 dimension. Particular attention is devoted to the homopolymer chain problem, when short-range contact interactions are present. Received 8 August 2000 and Received in final form 19 December 2000     

The superfluid as a source of all interactions

The superfluid state of fermion-antifermion fields developed in our previous papers is generalized to include higher orbital and spin states. In addition to single-particle excitations, the system is capable of having real and virtual bound or quasibound composite excitations which are akin to bosons of spinJ ^P equal to0 ^?, 1^?, 2⁺, etc. These pseudoscalar, vector, and tensor bosons can be massive or massless and provide the vehicles for strong, electromagnetic, weak, and gravitational interactions. The concept that the basic (unmanifest) fermion-antifermion interaction can lead to a multiplicity of manifest interactions seems to provide a basis for a unified field theory.     

The spin-spin and spin-other-orbit interactions for thef 2 electron configuration

Summary The spin-spin and the spin-other-orbit interaction matrices for thef ² electronic configuration have been calculated using irreducible tensor operators and are given in terms of the Marvin radial integralsM ^k (k=0, 2, 4).     

Magnetic properties of doped and undoped CuO nanoparticles taking into account spin-phonon interactions

We have studied the influence of doping effects on magnetization M and Neel temperature TN of CuO nanoparticles based on the Heisenberg model including spin-phonon interactions. The experimentally obtained room temperature magnetization M is due to surface or/and doping effects in CuO nanoparticles. We have shown the importance of the effect of the spin-phonon interaction on different properties.     

Quantum Mechanical Algorithm for Solving Quadratic Residue Equation

We propose a quantum mechanical algorithm for solving quadratic residue equation z ²=b (mod M) based on Grover quantum search. The quantum algorithm will take O( ?M\sqrt{M} ) steps for finding the solutions to the equation by exploiting the properties of quantum superposition and interference effect, while classical algorithm to the same problem will take O(M) steps. The success probability of the algorithm approaches to unity and the cost of the algorithm mainly depends on the calculations of quadratic residue modulo M and the number of iterations. Furthermore, we show that the algorithm can be used to solve the prime factorization problem, and the computing complexity is O( ?N\sqrt{N} ).     

Fractional quantization of Hall resistance as a consequence of mesoscopic feedback

A nonlinear single-particle model is introduced, which captures the characteristic of systems in the quantum Hall regime. The model involves the magnetic Schrödinger equation with spatially variable magnetic flux density. The distribution of flux is prescribed via the postulates of the mesoscopic mechanics (MeM) introduced in my previous articles (cf. [9, 10]). The model is found to imply exact integer and fractional quantitzation of the Hall conductance. In fact, Hall resistance is found to be R _H = (h/e ²)(M/N) at the filling factor value N/M. The assumed geometry of the Hall plate is rectangular. Special properties of the magnetic Schrödinger equation with the mesoscopic feedback loop allow us to demonstrate quantization of Hall resistance as a direct consequence of charge and flux quantization. I believe results presented here shed light at the overall status of the MeM in quantum physics, confirming its validity.     

Infrared spectroscopy of closed s-shell gas-phase M+(N2O)n (M = Li,Al) ion-molecule complexes*

ABSTRACT

We present the results of a combined experimental and computational study of the structures of gas-phase M⁺(N₂O)_n (M?=?Li, Al) complexes. Infrared spectra were recorded in the region of the N₂O asymmetric (N?=?N) stretch using photodissociation spectroscopy employing the inert messenger technique. Unlike in our previous studies on M⁺(N₂O)_n (M?=?Cu, Ag, Au and M?=?Co, Rh, Ir) complexes, N– and O–bound isomers in this case are near isoenergetic and are not distinguished spectroscopically at this resolution. In the case of Li⁺ complexes, there is, however, evidence for the presence of bound N₂ moieties, indicating the presence of inserted, OLi⁺N₂(N₂O)_n–type structures. The weak N₂ band lies to the blue of the signature of molecularly N– and O–bound ligands and is well–reproduced in the simulated spectra of energetically low-lying structures computed from density functional theory. No such inserted isomers are observed in the case of Al⁺(N₂O)_n complexes whose infrared spectra can be understood on the basis of molecularly-bound N₂O ligands. The differences in M⁺(N₂O)_n structures observed for these closed–shell, ns², metal centres relative to other metal cations are discussed in terms of the likely bonding motifs.     

Non-linear scission/recombination kinetics of living polymerization

Living polymers are formed by reversible association of primary units (unimers). Generally the chain statistical weight involves a factor σ < 1 suppressing short chains in comparison with free unimers. Living polymerization is a sharp thermodynamic transition for σ ≪ 1 which is typically the case. We show that this sharpness has an important effect on the kinetics of living polymerization (one-dimensional association). The kinetic model involves i) the unimer activation step (a transition to an assembly-competent state); ii) the scission/recombination processes providing growth of polymer chains and relaxation of their length distribution. Analyzing the polymerization with no chains but unimers at t = 0 , with initial concentration of unimers M ≳ M ^* (M^* is the critical polymerization concentration), we determine the time evolution of the chain length distribution and find that: 1) for M ^* ≪ M ≪ M ^*/σ the kinetics is characterized by 5 distinct time stages demarcated by 4 characteristic times t₁, t₂, t₃ and t^*; 2) there are transient regimes (t ₁ ≲ t ≲ t ₃) when the molecular-weight distribution is strongly non-exponential; 3) the chain scissions are negligible at times shorter than t₂. The chain growth is auto-accelerated for t ₁ ≲ t ≲ t ₂ : the cut-off chain length (= polymerization degree 〈n〉_w N ₁ ∝ t ² in this regime. 4) For t ₂ < t < t ₃ the length distribution is characterized by essentially 2 non-linear modes; the shorter cut-off length N₁ is decreasing with time in this regime, while the length scale N₂ of the second mode is increasing. (5) The terminal relaxation time of the polymer length distribution, t^*, shows a sharp maximum in the vicinity of M^*; the effective exponent is as high as ∼ σ^-1/3 just above M^*.     

Neutron halos in hypernuclei

Properties of single- Λ and double- Λ hypernuclei for even-N Ca isotopes ranging from the proton dripline to the neutron dripline are studied using the relativistic continuum Hartree-Bogoliubov theory with a zero-range pairing interaction. Compared with ordinary nuclei, the addition of one or two Λ-hyperons lowers the Fermi level. The predicted neutron dripline nuclei are, respectively, ⁷⁵ _ΛCa and ⁷⁶ _2ΛCa, as the additional attractive force provided by the Λ-N interaction shifts nuclei from outside to inside the dripline. Therefore, the last bound hypernuclei have two more neutrons than the corresponding ordinary nuclei. Based on the analysis of two-neutron separation energies, neutron single-particle energy levels, the contribution of continuum and nucleon density distribution, giant halo phenomena due to the pairing correlation, and the contribution from the continuum are suggested to exist in Ca hypernuclei similar to those that appear in ordinary Ca isotopes. Received: 21 October 2002 / Accepted: 11 January 2003 / Published online: 8 April 2003     

Shell model structures in the N = 46 isotones 86Zr, 87Nb, 88Mo, 89Tc, 90Ru and 91Rh

The known level energies, electromagnetic moments and decay probabilities of high-spin states in the N = 46 isotones ⁸⁶Zr, ⁸⁷Nb, ⁸⁸Mo, ⁸⁹Tc, and ⁹⁰Ru are interpreted within the shell model. The single-particle space was truncated to the p _1/2 and g _9/2 orbits (relative to the ⁸⁸Sr core) and the single-particle energies and empirical two-body matrix elements derived by Gross and Frenkel were used in the calculations. Based on the generally good success of this approach, energies and decay properties of the yrast spectra in ⁹⁰Ru and ⁹¹Rh are predicted. Received: 31 July 2000 / Accepted: 18 December 2000     

QED Derived from the Two-Body Interaction

We have shown in a previous paper that the Dirac bispinor can vary like a four-vector and that Quantum Electrodynamics (QED) can be reproduced with this form of behaviour.⁽¹⁾ In Part I of this paper, we show that QED with the same transformational behaviour also holds in an alternative space we call M-space. We use the four-vector behaviour to model the two-body interaction in M and show that this has similar physical properties to the usual model in L which it predicts. In Part II of this paper we use M-space to show that QED can be reduced to two simple rules for a two-body interaction.     

On theO(1/N 2)β-function of the Nambu-Jona-Lasinio model with non-abelian chiral symmetry

We present the formalism for computing the critical exponent corresponding to the β-function of the Nambu-Jona-Lasinio model withSU(M)×SU(M) continuous chiral symmetry atO(1/N ²) in a largeN expansion, whereN is the number of fermions. We find that the equations can only be solved for the caseM=2 and subsequently an analytic expression is then derived. This contrasting behavior between theM=2 andM>2 cases, which appears first atO(1/N ²), is related to the fact that the anomalous dimensions of the bosonic fields are only equivalent forM=2.     

A general Lee-Yang theorem for one-component and multicomponent ferromagnets

We show that any measure on ⁿ possessing the Lee-Yang property retains that property when multiplied by a ferromagnetic pair interaction. Newman's Lee-Yang theorem for one-component ferromagnets with general single-spin measure is an immediate consequence. We also prove an analogous result for two-component ferromagnets. ForN-component ferromagnets (N 3), we prove a Lee-Yang theorem when the interaction is sufficiently anisotropic.Research supported in part by NSF grant PHY 78-25390 A01Research supported in part by NSF grant PHY 78-23952     

The generalization of the Schwarzschild solution in quasi-Riemannian theories

We discuss the generalization of the Schwarzschild solution of General Relativity to an (N + M)-dimensional quasi-Riemannian theory with tangent space groupSO(1,N–1)×SO(M). We find some regular blackhole solutions whose horizon has a topologySN–2×S ^M, but which are not asymptotically flat. We also discuss the dimensional reduction of the theory