Upper- and lower-bound Hylleraas–CI calculations for the nonrelativistic Po states of the 4He isotope

Extensive Hylleraas–CI calculations for the lowest P^o states of ⁴He were performed. The dependence of the variational energy values E_κ on the mass parameter κ given by κ=m/m is discussed. Furthermore, lower bounds to E_κ were calculated using variance minimization. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 66 : 25–30, 1998     

Relations between DFT and CI approximation

Relations between the two quantum chemical methods density functional theory (DFT) and configuration interaction (CI) are studied. As a result a new expression of the density functional based on CI approximation is presented. ©1999 John Wiley & Sons, Inc. Int J Quant Chem 74: 55–58, 1999     

Theoretical study of the electronic structure of LiNa and LiNa<Superscript>+</Superscript> molecules

Adiabatic potential energy, spectroscopic constants, dipole moments, and vibrational levels of the lowest electronic states of the alkali dimer LiNa molecule dissociating into Na (3s, 3p, 4s, 3d, and 4p) + Li (2s, 2p, 3s, and 3p) in ^1,3Σ, ^1,3Π, and ^1,3Δ symmetries are presented. Adiabatic results are also reported for ²Σ, ²Π, and ²Δ electronic states of the molecular ion LiNa⁺ dissociating into Li (2s, 2p, 3s, and 3p) + Na⁺ and Li⁺  + Na(3s, 3p, 4s, 3d, and 4p). We use an ab initio approach involving a non-empirical pseudopotential for the Li (1s²) and Na (1s²2s²2p⁶) cores and core valence correlation correction. A very good agreement is obtained for some lowest states of the LiNa and LiNa⁺ molecules for spectroscopic constants with the available theoretical works. The existence of numerous avoided crossings between electronic states of ²Σ and ²Π symmetries is related to the charge transfer process between the two ionic systems Li⁺Na and LiNa⁺.     

Using covariance intersection for change detection in remote sensing images

In this paper, an unsupervised change detection technique for remote sensing images ac-quired on the same geographical area but at different time instances is proposed by conducting Co-variance Intersection (CI) to perform unsupervised fusion of the final fuzzy partition matrices from the Fuzzy C-Means (FCM) clustering for the feature space by applying compressed sampling to the given remote sensing images. The proposed approach exploits a CI-based data fusion of the membership function matrices, which are obtained by taking the Fuzzy C-Means (FCM) clustering of the fre-quency-domain feature vectors and spatial-domain feature vectors, aimed at enhancing the unsuper-vised change detection performance. Compressed sampling is performed to realize the image local feature sampling, which is a signal acquisition framework based on the revelation that a small collection of linear projections of a sparse signal contains enough information for stable recovery. The experi-mental results demonstrate that the proposed algorithm has a good change detection results and also performs quite well on denoising purpose.     

Folded Architecture for Digital Gammatone Filter Used in Speech Processor of Cochlear Implant

Emerging trends in the area of digital very large scale integration (VLSI) signal processing can lead to a reduction in the cost of the cochlear implant. Digital signal processing algorithms are repetitively used in speech processors for filtering and encoding operations. The critical paths in these algorithms limit the performance of the speech processors. These algorithms must be transformed to accommodate processors designed to be high speed and have less area and low power. This can be realized by basing the design of the auditory filter banks for the processors on digital VLSI signal processing concepts. By applying a folding algorithm to the second‐order digital gammatone filter (GTF), the number of multipliers is reduced from five to one and the number of adders is reduced from three to one, without changing the characteristics of the filter. Folded second‐order filter sections are cascaded with three similar structures to realize the eighth‐order digital GTF whose response is a close match to the human cochlea response. The silicon area is reduced from twenty to four multipliers and from twelve to four adders by using the folding architecture.     

A flexible correlation group table (CGT) method for the relativistic configuration interaction wavefunctions

A generalized correlation group table (CGT) method is described for the relativistic configuration interaction (RCI) wavefunctions of molecules containing heavy atoms. In this method first four keywords are defined and two properties are discussed in terms of spectroscopic states and double group theory. These definitions and properties are then used to summarize six principles to stipulate the relationship among relativistic states, nonrelativistic states, as well as RCI configurations. The definitions, properties, and principles comprise the generalized CGT method, which facilitates the classification and assignment of the RCI wavefunctions, and thus, provide a general technique for complex systems containing several open shells. Finally, the techniques are exemplified with a few computational models.     

图的边覆盖染色中的分类问题(英文)

设 G是一个图 ,其边集是 E( G) ,E( G)的一个子集 S称为 G的一个边覆盖 ,若 G的每一点都是 S中一条边的端点 .G的一个 (正常 )边覆盖染色是对 G的边进行染色 ,使得每一色组都是 G的一个边覆盖 ,使 G有 (正常 )边覆盖染色所需最多颜色数 ,称为 G的边覆盖色数 ,用χ′c( G)表示 .已知的结果是对于任意简单图 G,都有 δ- 1≤ χ′c( G)≤ δ,δ是 G的最小度 .若 χ′c( G) =δ,则称 G是 CI类的 ;否则称为 CII类的 .本文主要研究了平面图及平衡的完全 r分图的分类问题     

Multireference perturbation CI IV. Selection procedure for one-electron properties

We present in this paper a modification of the selection procedure, within the CIPSI algorithm, specifically intended for the calculation of one-electron properties. In this new procedure the determinants are selected following their contribution to a certain one-electron property. As test cases we report the calculation of the electric dipole of carbon monoxide and of the hyperfine coupling constants of the CH₃ radical. Received: 20 August 2000 / Accepted: 2 October 2000 / Published online: 21 December 2000     

硼羰基取代螺旋共轭化合物电子结构的理论研究

在AM1方法优化的几何结构基础上,用INDO/CI-SOS方法深入探讨硼羰基(B—CO)螺旋共轭化合物的二阶非线性光学性质,讨论了硼羰基的不同取代位置对螺旋共轭体系的电子光谱、二阶非线性光学系数的影响.结果表明硼羰基的引入可改善体系的非线性光学性质,随着硼羰基个数的增加,二阶非线性光学系数增大,大入射波长为1064nm时,β绝对值比未被取代的螺旋共轭化合物的β值增大一个数量级,达到13 84×10-40C·m.     

Quantum-chemical modeling of photoelectron spectra and electronic structure of <Emphasis Type="Italic">tris</Emphasis>-β-diketonates of 3<Emphasis Type="Italic">d</Emphasis>-metals Sc,Ti, V

The electronic structure and ionization energies of chelate complexes were calculated for transition metals Sc, Ti, and V using the Hartree-Fock (HF)SCF ab initio approximations. As the number of d electrons increases in the series of these compounds, the sequence of HF orbitals does not agree any longer with the PES bands and with the data obtained in the density functional theory approximation. Using the configuration interaction (CI) method considerably improves agreement with experiment. For the vanadium complex containing an odd d electron in the ionized state, the HF orbitals become a rough approximation for the CI decomposition, hindering the interpretation of the ionic states.Original Russian Text Copyright © 2004 by V. I. Vovna and I. S. OsmushkoTranslated from Zhurnal Strukturnoi Khimii, Vol. 45, No. 4, pp. 651–659, July–August, 2004.This revised version was published online in April 2005 with a corrected cover date.