Dynamical properties of low-dimensional and spin-Peierls systems

Properties of low-dimensional spin-Peierls systems are described by using a one-dimensional S =1/2 antiferromagnetic Heisenberg chain linearly coupled to a single phonon mode of wave vector (whose contribution is expected to be dominant). By exact diagonalizations of small rings with up to 24 sites supplemented by a finite size scaling analysis, static and dynamical properties are investigated. Numerical evidences are given for a spontaneous discrete symmetry breaking towards a spin gapped phase with a frozen lattice dimerization. Special emphasis is put on the comparative study of the two inorganic spin-Peierls compounds CuGeO₃ and NaV₂O₅ and the model parameters are determined from a fit of the experimental spin gaps. We predict that the spin-phonon coupling is 2 or 3 times larger in NaV₂O₅ than in CuGeO₃. Inelastic neutron scattering spectra are calculated and similar results are found in the single phonon mode approximation and in the model including a static dimerization. In particular, the magnon S =1 branch is clearly separated from the continuum of triplet excitations by a finite gap. Received: 30 July 1997 / Revised: 16 September 1997 / Accepted: 10 October 1997     

Ferrimagnetic ground state of a phenylene polymer with organic radicals

A ferrimagnetic polymer with m-phenylene skeleton as coupling unit is studied with the Hubbard model in the self-consistent mean-field theory. The ferrimagnetic ground state with a total spin S = 1 per unit cell is obtained and originates from the antiferromagnetic correlations between the nearest neighbors. If the on-site electron-electron repulsions at the radical sites and at the phenylene ring sites are different, the gap in energy band structure may disappear and the ferrimagnetic ground state becomes unstable. The charge density and spin density can transfer between the radical sites and the phenylene ring sites due to the competition between the hopping integral and the on-site repulsion at different sites. Received 15 July 2002 Published online 31 December 2002     

一类非平稳时间序列的周期性

本文研究了一类非平稳时间序列的稳定性及周期性，得到了它为周期相关序列的充分必要条件，推广了文献[3]的结论．     

Bayesian Analysis of Extreme Values by Mixture Modeling

Modeling of extreme values in the presence of heterogeneity is still a relatively unexplored area. We consider losses pertaining to several related categories. For each category, we view exceedances over a given threshold as generated by a Poisson process whose intensity is regulated by a specific location, shape and scale parameter. Using a Bayesian approach, we develop a hierarchical mixture prior, with an unknown number of components, for each of the above parameters. Computations are performed using Reversible Jump MCMC. Our model accounts for possible grouping effects and takes advantage of the similarity across categories, both for estimation and prediction purposes. Some guidance on the specification of the prior distribution is provided, together with an assessment of inferential robustness. The method is illustrated throughout using a data set on large claims against a well-known insurance company over a 15-year period.     

负二项分布的优良特性及其在风险管理中的应用

孟生旺．负二项分布的优良特性及其在风险管理中的应用．数理统计与管理，１９９８，１７（２），９～１２．负二项分布之所以在风险管理中被广泛应用是由其优良特性所决定的。本文主要讨论了其中三个方面的问题：第一，负二项分布在描述风险集体中任意风险的索赔次数时表现为伽玛分布对泊松分布按参数变化的加权平均；第二，负二项分布在描述某些风险的累积索赔额时具有复合泊松分布的形式；第三，负二项分布是当风险的索赔频率强度之间存在正向传染时索赔次数的分布     

Off-diagonal long-range order in a supersymmetric integrable model of correlated electrons

A new model for correlated electrons is presented which is integrable in one-dimension. The symmetry algebra of the model is the Lie superalgebra gl(2|1) which depends on a continuous free parameter. This symmetry algebra contains the pairing algebra as a subalgebra which is used to show that the model exhibits Off-Diagonal Long-Range Order in any number of dimensions. Received: 9 December 1997 / Revised: 12 February 1998 / Accepted: 17 March 1998     

Capillary columns with very thick coatings

It has become common practice with capillary columns to call film thicknesses of 0.1 – 0.3 μm regular or standard, whereas 0.3 – 1.0 μm is considered to denote thick films. Consequently, films with thickness beyond 1μm (we have explored the range up to 8.0 μm) may be termed very thick. Increasing film thickness, at least to about 5 μm, brings important additionl advantages primarily in terms of loading capacity. Columns with very thick coatings may replace the traditional SCOT columns thanks to at least equivalent loading capacity combined with higher separation efficiency, and better stability characteristics. Additional advantages are increased retention, essential for the analysis of very volatile substances, and increased elution temperature, providing a basis for direct water injection. We observe that TZ (the separation number) drops to roughly 50% when the film thickness is increased by a factor of 300 from 0.025 to 8.0 μm, provided TZ is measured with a standard flow of hydrogen. The reduction is only 30% when the thick-film colums are run with individual optimization with nitrogen as a carrier gas. In contrast to standard columns, very thickly coated columns show slightly increased separation efficiency with nitrogen at drastically reduced flow rate. The HETP increases very slightly in the indicated range of flim thickness. This contradicts widespread theoretical expectations, which probably account for the fact that very thick coatings have so far been neglected. Since the preparation of very thick coatings involves some deviations from the standard procedure, complete and detailed instructions are given.     

A variational treatment of the periodic Anderson model with antiferromagnetic order

We discuss a variational ground state wave function for the symmetric periodic Anderson model with commensurate spin density order. The energy of this ansatz is evaluated in closed form. Our approach generalizes a variational treatment proposed recently by Strack and Vollhardt and results in significantly lower energy. Contrary to the Gutzwiller ansatz the wave function recovers the Schrieffer-Wolff limit for large Coulomb repulsion. We clarify the relation of our approach to unrestricted Hartree-Fock and present a comparison with existing quantum Monte Carlo calculations for one dimension.     

On the summation of the Brillouin-Wigner type perturbation series

It is shown that if the ‘mean excitation energy’ assumption is introduced in the Brillouin-Wigner perturbation series, then the resulting series can be exactly summed. The implications of the result for calculating energy shift and for constructing trial functions are examined with special reference to the ground state of the helium atom.     

Registering the Amica electronic structure code in the extensible computational chemistry environment

We describe the integration and use of the Amica software package ("Atoms & Molecules In Chemical Accuracy") within the Extensible Computational Chemistry Environment (Ecce). Amica is capable of accurately solving the electronic Schrodinger equation of small atoms and molecules using terms that are linear in the interelectronic distances, r(12), on multireference level of theory, but it requires expert knowledge to configure and execute its algorithms. Ecce is a comprehensive suite of tools that support the computational chemistry research processes of computation setup, execution, and analysis through a convenient graphical user interface. Additionally, Ecce was architected with mechanisms to integrate alternative electronic structure codes. The successful integration of Amica within Ecce validates the architecture of the latter and brings the high-accuracy capabilities of Amica to a wider audience.