Self-consistent description of proton radioactivity

Proton radioactivity from spherical nuclei is described by a fully self-consistent calculation based on relativistic density functionals derived from meson exchange and point coupling models. The experimental data are well reproduced and a strong evidence of the effects of configuration mixing is found for nuclei away from the N=82 magic number.     

Exponential convergence and acceleration of Hartree-Fock calculations

We show that we can expect an exponential behaviour for the convergence of the Hartree-Fock solution during the HF iteration procedure. We use this property to extrapolate some collective degrees of freedom, in this case the shape, in order to speed up the self-consistent calculation. For axially deformed nuclei we apply the method to the quadrupole moment which corresponds to a simple scaling transformation on the single particle wave functions. Results are shown for the deformed nuclei ²⁰Ne and ²⁸Si with a Skyrme interaction.     

THE WIDTH FLUCTUATION CORRECTION IN STATISTICAL THEORY OF NUCLEAR REACTIONS

In the width fluctuation correction calculation of compound nuclear reaction,we have made a unified treatment of the reaction processes of particle emission,gamma emission and fission processes,in which the residual nuclei can be in discrete states or in the continuum.The calculated results of inelastic cross sections and the cross sec-tions for particle emission,gamma emission and fission processes are self-consistent.     

Two-scale analysis of the SU(N) kondo model

We show how to resolve coherent low-energy features embedded in a broad high-energy background by use of a fully self-consistent calculation for composite particle operators. The method generalizes the formulation of Roth, which linearizes the dynamics of composite operators at any energy scale. Self-consistent equations are derived and analyzed in the case of the single-impurity SU(N) Kondo model.     

Quadrupole moments of spherical semi-magic nuclei within the self-consistent Theory of Finite Fermi Systems

The quadrupole moments of odd neighbors of semi-magic lead and tin isotopes and N = 50 , N = 82 isotones are calculated within the self-consistent Theory of Finite Fermi Systems based on the Energy Density Functional by Fayans et al. Two sets of published functionals are used to estimate systematic errors of the present self-consistent approach. They differ by the spin-orbit and effective tensor force parameters. The functional DF3-a leads to quadrupole moments in reasonable agreement with the experimental ones for most, but not all, nuclei considered.     

Ab initio simulations of the K-edge shift along the aluminum Hugoniot

We develop a first-principles approach to calculate the near-edge absorption spectrum of dense plasmas based on density functional electronic structure calculations and molecular dynamics simulations. We apply the method to the calculation of the K-edge shift along the aluminum shock compressed Hugoniot. We obtain a good agreement with measurements performed at moderate compression and find that the variation of the XANES spectra could be used as a signature for melting along the Hugoniot. We also show that the calculation of the K-edge shift along the Hugoniot formally requires a fully self-consistent calculation beyond the frozen-core approximation and provides an opportunity to test the accuracy of first principle simulation methods in the high-pressure high-temperature regime.     

Neutron radii and skins in the Hartree-Fock-Bogoliubov calculations

We examine the systematic predictions for proton and neutron radii in even-even nuclei made by the self-consistent Skyrme-Hartree-Fock-Bogoliubov theory. Such an approach allows us to describe nuclei far from stability, where the spatial extensions of a nuclear system crucially depend on the continuum effects. We concentrate on the influence of spherical shell structure on global behavior of radii. The (N, Z)-localization of neutron and proton skins is discussed.     

Self-consistent description of the inner crust of a neutron star within a realistic semimicroscopic model

The self-consistent semimicroscopic fully quantum approach developed recently for describing the structure of the inner crust of a neutron star within the Wigner-Seitz method is used to perform a systematic calculation of the properties of the system under study. Only the lowest layers of the crust in the vicinity of the point where a phase transition to a uniform state occurs are excluded from our consideration. Use is made of a realistic microscopic model that treats pairing in neutron matter with allowance for corrections of many-body theory to the Bardeen-Cooper-Schrieffer approximation.     

Electronic and magnetic properties of NiS2, NiSSe and NiSe2 by a combination of theoretical methods

We present a systematic study of the performance of numerical pseudo-atomic orbital basis sets in the calculation of dielectric matrices of extended systems using the self-consistent Sternheimer approach of [F. Giustino et al., Phys. Rev. B 81, 115105 (2010)]. In order to cover a range of systems, from more insulating to more metallic character, we discuss results for the three semiconductors diamond, silicon, and germanium. Dielectric matrices of silicon and diamond calculated using our method fall within 1% of reference planewaves calculations, demonstrating that this method is promising. We find that polarization orbitals are critical for achieving good agreement with planewaves calculations, and that only a few additional ????s are required for obtaining converged results, provided the split norm is properly optimized. Our present work establishes the validity of local orbital basis sets and the self-consistent Sternheimer approach for the calculation of dielectric matrices in extended systems, and prepares the ground for future studies of electronic excitations using these methods.     

奇质量核的超越平均场玻色子费米子模型描述(英文)

对近年发展起来的一个基于核密度泛函理论和粒子核心耦合方案来计算中重质量奇A核谱性质的理论方法进行了评述。该方法首先在平均场层面通过选择合适的能量密度泛函和对力结构来自洽求解偶偶核心的势能曲面、球单粒子能级和奇粒子占有率,进一步将得到的结果作为微观输入来建立相互作用玻色子费米子模型哈密顿量,其中三个与粒子核心耦合强度相关的参数需要通过拟合一些特定奇质量核低激发谱数据来最终确定。通过对轴形变奇质量Eu同位素的低激发能谱和电磁跃迁几率的系统研究来说明该模型方法的有效性。另外,还讨论了该方法在描述轴形变奇质量核形状相变以及描述丰中子奇质量Ba同位素中八极关联方面的应用。A recently developed method for calculating spectroscopic properties of medium-mass and heavy atomic nuclei with an odd number of nucleons is reviewed, that is based on the framework of nuclear energy density functional theory and the particle-core coupling scheme. The deformation energy surface of the eveneven core, as well as the spherical single-particle energies and occupation probabilities of the odd particle(s), are obtained by a self-consistent mean-field calculation with the choice of the energy density functional and pairing properties. These quantities are then used as a microscopic input to build the interacting bosonfermion Hamiltonian. Only three strength parameters for the particle-core coupling are specifically adjusted to selected data for the low-lying states of a particular odd-mass nucleus. The method is illustrated in a systematic study of low-energy excitation spectra and electromagnetic transition rates of axially-deformed odd-mass Eu isotopes. Recent applications of the method, to the calculations of the signatures of shapes phase transitions in axially-deformed odd-mass nuclei, octupole correlations in neutron-rich odd-mass Ba isotopes, are discussed.     

The influence of short-range order on electronic properties of transition metals: I. Crystalline systems

Densities of states and electronic parameters related to superconductivity have been calculated for the transition metals Nb and Tc, representing the bulk materials by a finite cluster of atoms. The Schrödinger equation is solved for atomic potentials which have been obtained in a self-consistent band structure calculation. The results show that, in these systems, the electronic structure is determind predominantly by short-range order.     

The influence of short-range order on electronic properties of transition metals: I. Crystalline systems

Densities of states and electronic parameters related to superconductivity have been calculated for the transition metals Nb and Tc, representing the bulk materials by a finite cluster of atoms. The Schrödinger equation is solved for atomic potentials which have been obtained in a self-consistent band structure calculation. The results show that, in these systems, the electronic structure is determind predominantly by short-range order.     

Self-consistent approaches in the microscopic theory of the nucleus: Static moments of odd-odd nuclei

Self-consistent mean-field theory and the method of the energy density functional, which are two modern self-consistent approaches in the microscopic theory of the nucleus that possess the highest predictive power for describing unstable nuclei, are briefly discussed. Themost recent results of calculations performed within these approaches are presented. The mean energies of E1 excitations in the range of 0–30 MeV are calculated for 15 stable and unstable tin isotopes (A = 100–176) on the basis of the self-consistent version of the generalized theory of finite Fermi systems by employing SLy4 Skyrme forces. A parameter-dependent expression that takes into account the existence of a pygmy dipole resonance is obtained for this quantity. The density-functional method is used within the self-consistent theory of finite Fermi systems on the basis of the Fayans-Tolokonnikov-Trykov-Zawischa functional in order to calculate the ground-state static quadrupole and magnetic moments of odd and odd-odd stable and unstable spherical near-magic nuclei. Good agreement with available experimental data is attained. The respective features are predicted for unstable nuclei.     

Density-dependent potential for multi-neutron halo nuclei

We apply a simple density-dependent potential model to the three-body calculation of the groundstate structure of drip-line nuclei with a weakly bound core. The hyperspherical harmonics method is used to solve the Faddeev equations. There are no undetermined potential parameters in this calculation. We find that for the halo nuclei with a weakly-bound core, the calculated properties of the ground-state structure are in better agreement with experimental data than the results calculated from the standard Woods-Saxon and Gauss type potentials. We also successfully reproduce the experimental cross sections by using the density calculated from this method. This may be explained by the fact that the simple Fermi or Gaussian function can not exactly describe the density distribution of the drip-line nuclei.     

Practical aspects of running the WIEN2k code for electron spectroscopy

The Wien2k code is widely used for the calculation of electron energy loss spectra. Low loss spectra can be calculated with the OPTIC package while core loss spectra are calculated with the TELNES program. A new version, TELNES.2, takes into account the effects of relativity for anisotropic materials. In this paper we discuss the effects of different parameters used for the self-consistent calculation of the electron density on the obtained spectra. We give an overview of possibilities for the calculation of complicated systems requiring a super-cell, like defects or disordered systems. We discuss the problem of the core hole and of the calculation of orientation-sensitive spectra and give an overview of results already published.     

“Radius” model of baryon couplings

The systematic predictable effects of self-consistency in particle-hole calculations are examined. It is shown that self-consistent radial wave functions are essential for monopole excitations and that self-consistency in deformation is vital for the quadrupole and other vibrations of deformed nuclei.     

Density-dependent potential for multi-neutron halo nuclei

We apply a simple density-dependent potential model to the three-body calculation of the ground-state structure of drip-line nuclei with a weakly bound core. The hyperspherical harmonics method is used to solve the Faddeev equations. There are no undetermined potential parameters in this calculation. We find that for the halo nuclei with a weakly-bound core, the calculated properties of the ground-state structure are in better agreement with experimental data than the results calculated from the standard Woods-Saxon and Gauss type potentials. We also successfully reproduce the experimental cross sections by using the density calculated from this method. This may be explained by the fact that the simple Fermi or Gaussian function can not exactly describe the density distribution of the drip-line nuclei.     

Fully self-consistent calculation ofβ-decay half-lives within Skyrme energy density functional

β-decay half-lives of some magic and semi-magic nuclei have been studied in a fully self-consistent Skyrme Hartree-Fock(HF) plus charge-exchange random phase approximation(RPA).The self-consistency is addressed,in that the same Skyrme energy density functional is adopted in the calculation of ground states and Gamow-Teller excited states.First,the impact of J2 terms on the β-decay half-lives is investigated by using the SGII interaction,revealing a large influence.Subsequently,numerical calculations are performed for the selected nuclei with Skyrme energy density functionals SGII,LNS,SKX,and SAMi.Finally,comparisons to available experimental data and predictions of different theoretical models are discussed.     

Effect of the Nucleon-Density Distribution on the Description of Nuclear Decay

It is proposed to test the parameters used in a self-consistent analysis of the nucleon distribution in nuclei via the calculation of the nucleus–nucleus potential, which is necessary for describing nuclear decays. The nucleon distribution is shown to correlate with the parameters of the nucleon–nucleon interaction. A unified approach to calculating characteristic alpha-decay and spontaneous-fission times is developed on the basis of the dinuclear-system model.