Systematic Study of Selected Diagonalization Methods for Configuration Interaction Matrices

Several modifications to the Davidson algorithm are systematically explored to establish their performance for an assortment of configuration interaction (CI) computations. The combination of a generalized Davidson method, a periodic two‐vector subspace collapse, and a blocked Davidson approach for multiple roots is determined to retain the convergence characteristics of the full subspace method. This approach permits the efficient computation of wave functions for large‐scale CI matrices by eliminating the need to ever store more than three expansion vectors ( b _i) and associated matrix‐vector products ( σ _i), thereby dramatically reducing the I/O requirements relative to the full subspace scheme. The minimal‐storage, single‐vector method of Olsen is found to be a reasonable alternative for obtaining energies of well‐behaved systems to within μE_h accuracy, although it typically requires around 50% more iterations and at times is too inefficient to yield high accuracy (ca. 10^?10 E_h) for very large CI problems. Several approximations to the diagonal elements of the CI Hamiltonian matrix are found to allow simple on‐the‐fly computation of the preconditioning matrix, to maintain the spin symmetry of the determinant‐based wave function, and to preserve the convergence characteristics of the diagonalization procedure. © 2001 John Wiley & Sons, Inc. J Comput Chem 22: 1574–1589, 2001     

A limited resource model of fault-tolerant capability against cascading failure of complex network

We propose a novel capacity model for complex networks against cascading failure. In this model, vertices with both higher loads and larger degrees should be paid more extra capacities, i.e. the allocation of extra capacity on vertex i will be proportional to k_i ^γ , where k_i is the degree of vertex i and γ > 0 is a free parameter. We have applied this model on Barabási-Albert network as well as two real transportation networks, and found that under the same amount of available resource, this model can achieve better network robustness than previous models.     

Structural, electronic and optical properties of SrCl2 under hydrostatic stress

The results of first-principles theoretical study of the structural, electronic and optical properties of SrCl₂ in its cubic structure, have been performed using the full-potential linear augmented plane-wave method plus local orbitals (FP-APW+lo) as implemented in the WIEN2k code. In this approach both the local density approximation (LDA) and the generalized gradient approximation (GGA) are used for the exchange-correlation (XC) potential. Also we have used the Engel-Vosko GGA formalism, which optimizes the corresponding potential for band structure calculations. We performed these calculations with and without spin-orbit interactions. Including spin-orbit coupling cause to lifts the triple degeneracy at Γ point and a double degeneracy at X point. Results are given for structural properties. The pressure dependence of elastic constants and band gaps are investigated. The dielectric function, reflectivity spectra and refractive index are calculated up to 30 eV. Also we calculated the pressure and volume dependence of the static optical dielectric constant.     

Noise effect on Grover algorithm

The decoherence effect on Grover algorithm has been studied numerically through a noise modelled by a depolarizing channel. Two types of error are introduced characterizing the qubit time evolution and gate application, so the noise is directly related to the quantum network construction. The numerical simulation concludes an exponential damping law for the successive probability of the maxima as time increases. We have obtained an allowed-error law for the algorithm: the error threshold for the allowed noise behaves as ε_th(N) ∼1/N^1.1 (N being the size of the data set). As the power of N is almost one, we consider the Grover algorithm as robust to a certain extent against decoherence. This law also provides an absolute threshold: if the free evolution error is greater than 0.043, Grover algorithm does not work for any number of qubits affected by the present error model. The improvement in the probability of success, in the case of two qubits has been illustrated by using a fault-tolerant encoding of the initial state by means of the [[7,1,3]] quantum code.     

Bridge density functional approximation for non-uniform hard core repulsive Yukawa fluid

In this work, a bridge density functional approximation （BDFA） （J. Chem. Phys. 112, 8079 （2000）） for a nonuniform hard-sphere fluid is extended to a non-uniform hard-core repulsive Yukawa （HCRY） fluid. It is found that the choice of a bulk bridge functional approximation is crucial for both a uniform HCRY fluid and a non-uniform HCRY fluid. A new bridge functional approximation is proposed, which can accurately predict the radial distribution function of the bulk HCRY fluid. With the new bridge functional approximation and its associated bulk second order direct correlation function as input, the BDFA can be used to well calculate the density profile of the HCRY fluid subjected to the influence of varying external fields, and the theoretical predictions are in good agreement with the corresponding simulation data. The calculated results indicate that the present BDFA captures quantitatively the phenomena such as the coexistence of solid-like high density phase and low density gas phase, and the adsorption properties of the HCRY fluid, which qualitatively differ from those of the fluids combining both hard-core repulsion and an attractive tail.     

Segmentation of synthetic aperture radar image using multiscale information measure-based spectral clustering

A multiscale information measure （MIM）, calculable from per-pixel wavelet coefficients, but relying on global statistics of synthetic aperture radar （SAR） image, is proposed. It fully exploits the variations in speckle pattern when the image resolution varies from course to fine, thus it can capture the intrinsic texture of the scene backscatter and the texture due to speckle simultaneously. Graph spectral segmen- tation methods based on MIM and the usual similarity measure are carried out on two real SAR images. Experimental results show that MIM can characterize texture information of SAR image more effectively than the commonly used similarity measure.     

An improved partial SPIHT with classified weighted rate-distortion optimization for interferential multispectral image compression

Based on the property analysis of interferential multispectral images, a novel compression algorithm of partial set partitioning in hierarchical trees (SPIHT) with classified weighted rate-distortion optimization is presented.After wavelet decomposition, partial SPIHT is applied to each zero tree independently by adaptively selecting one of three coding modes according to the probability of the significant coefficients in each bitplane.Meanwhile the interferential multispectral image is partitioned into two kinds of regions in terms of luminous intensity, and the rate-distortion slopes of zero trees are then lifted with classified weights according to their distortion contribution to the constructed spectrum.Finally a global ratedistortion optimization truncation is performed.Compared with the conventional methods, the proposed algorithm not only improves the performance in spatial domain but also reduces the distortion in spectral domain.     

Baskakov算子加权逼近的收敛阶

本文讨论了Ｂａｓｋａｋｏｖ算子加Ｊａｃｏｂｉ权逼近的收敛性，首先指出了按通常的加权范数，Ｂａｓｋａｋｏｖ算子是无界的。然后引入一种新的范数，在此范数下Ｂａｓｋａｋｏｖ算子具有压缩性，最后借助于Ｋ－泛函，我们着重讨论了它的特征刻划问题。