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Excitation Energies from a Partially Spin-Restricted Wave Function 部分自旋受限波函数的激发能
Soft Computing Letters Pub Date : 2007-03-06 DOI: 10.1163/157404007779994223
V. Glushkov
{"title":"Excitation Energies from a Partially Spin-Restricted Wave Function","authors":"V. Glushkov","doi":"10.1163/157404007779994223","DOIUrl":"https://doi.org/10.1163/157404007779994223","url":null,"abstract":"A singe Slater determinant consisting of restricted and unrestricted, in spins, parts is proposed to construct a reference configuration for singlet excited states having the same symmetry as the ground one. A partially restricted Hartree-Fock approach is developed to derive amended equations determining the spatial molecular orbitals for singlet excited states. They present the natural base to describe the electron correlation in excited states using the well-established spin-annihilated perturbation theories. The efficiency of the proposed method is demonstrated by calculations of electronic excitation energies for the Be atom and LiH molecule.","PeriodicalId":101169,"journal":{"name":"Soft Computing Letters","volume":"1 1","pages":"65-69"},"PeriodicalIF":0.0,"publicationDate":"2007-03-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"90482652","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 3
Two Linear Programming Models for Deriving the Priority Vector of Fuzzy Preference Relation 模糊偏好关系优先向量的两种线性规划模型
Soft Computing Letters Pub Date : 2007-03-06 DOI: 10.1163/157404007779994232
Zeshui Xu
{"title":"Two Linear Programming Models for Deriving the Priority Vector of Fuzzy Preference Relation","authors":"Zeshui Xu","doi":"10.1163/157404007779994232","DOIUrl":"https://doi.org/10.1163/157404007779994232","url":null,"abstract":"We are mainly concerned with the decision-making problem with fuzzy preference relation. The key of this issue is how to derive the priority vector of fuzzy preference relation. In this paper, we establish two linear programming models. By solving the model, we can get the priority vector of fuzzy preference relation. The effectiveness and practicality of the developed two models are illustrated with a numerical example.","PeriodicalId":101169,"journal":{"name":"Soft Computing Letters","volume":"6 1","pages":"59-64"},"PeriodicalIF":0.0,"publicationDate":"2007-03-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91138431","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Error Control in Terms of Linear Functionals Based on Gradient Averaging Techniques 基于梯度平均技术的线性泛函误差控制
Soft Computing Letters Pub Date : 2007-03-06 DOI: 10.1163/157404007779994241
S. Korotov
{"title":"Error Control in Terms of Linear Functionals Based on Gradient Averaging Techniques","authors":"S. Korotov","doi":"10.1163/157404007779994241","DOIUrl":"https://doi.org/10.1163/157404007779994241","url":null,"abstract":"We show how commonly used gradient averaging techniques can be successfully applied to estimation of computational errors evaluated by linear (goal-oriented) functionals for linear elliptic type problems. General scheme for construction of corresponding estimators is described and effectivity of the proposed approach is demonstrated in numerical tests.","PeriodicalId":101169,"journal":{"name":"Soft Computing Letters","volume":"164 1","pages":"35-44"},"PeriodicalIF":0.0,"publicationDate":"2007-03-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"73276847","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 8
Assessment of the Negentropy Based Stopping Time Criterion in the Diffusive Restoration of Digital Images 基于负熵的停止时间准则在数字图像扩散恢复中的评价
Soft Computing Letters Pub Date : 2007-03-06 DOI: 10.1163/157404007779994250
F. Rodenas, P. Mayo, D. Ginestar, G. Verdú
{"title":"Assessment of the Negentropy Based Stopping Time Criterion in the Diffusive Restoration of Digital Images","authors":"F. Rodenas, P. Mayo, D. Ginestar, G. Verdú","doi":"10.1163/157404007779994250","DOIUrl":"https://doi.org/10.1163/157404007779994250","url":null,"abstract":"One method successfully employed to denoise digital images is the diffusive iterative filtering. An important point of this technique is the estimation of the stopping time of the diffusion process. In this paper, we propose a stopping time criterion based on the evolution of the negentropy of the 'noise signal' with the diffusion parameter. The nonlinear diffusive filter implemented with this stopping criterion is evaluated by using several noisy test images with different statistics. Assuming that images are corrupted by additive Gaussian noise, a statistical measure of the Gaussianity can be used to estimate the amount of noise removed from noisy images. In particular, the differential entropy function or, equivalently, the negentropy are robust measures of the Gaussianity. Because of computational complexity of the negentropy function, it is estimated by using an approximation of the negentropy introduced by Hyvarinen in the context of independent component analysis.","PeriodicalId":101169,"journal":{"name":"Soft Computing Letters","volume":"11 1","pages":"13-21"},"PeriodicalIF":0.0,"publicationDate":"2007-03-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86997266","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Closed Newton-Cotes Trigonometrically-Fitted Formulae for Numerical Integration of the Schrödinger Equation Schrödinger方程数值积分的封闭牛顿-柯特三角拟合公式
Soft Computing Letters Pub Date : 2007-03-01 DOI: 10.1163/157404007779994269
T. Simos
{"title":"Closed Newton-Cotes Trigonometrically-Fitted Formulae for Numerical Integration of the Schrödinger Equation","authors":"T. Simos","doi":"10.1163/157404007779994269","DOIUrl":"https://doi.org/10.1163/157404007779994269","url":null,"abstract":"In this paper we investigate the connection between closed Newton-Cotes formulae, trigonometrically-fitted differential methods, symplectic integrators and efficient solution of the Schrodinger equation. Several one step symplectic integrators have been produced based on symplectic geometry, as one can see from the literature. However, the study of multistep symplectic integrators is very poor. Zhu et. al. has studied the symplectic integrators and the well known open Newton-Cotes differential methods and as a result has presented the open Newton-Cotes differential methods as multilayer symplectic integrators. The construction of multistep symplectic integrators based on the open Newton-Cotes integration methods was investigated by Chiou and Wu. In this paper we investigate the closed Newton-Cotes formulae and we write them as symplectic multilayer structures. We also develop trigonometrically-fitted symplectic methods which are based on the closed Newton-Cotes formulae. We apply the symplectic schemes to the well known one-dimensional Schrodinger equation in order to investigate the efficiency of the proposed method to these type of problems.","PeriodicalId":101169,"journal":{"name":"Soft Computing Letters","volume":"1 1","pages":"45-57"},"PeriodicalIF":0.0,"publicationDate":"2007-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74747558","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 60
A Collocation Method for Global Approximation of General Second Order BVPs 一般二阶bvp全局逼近的一种配置方法
Soft Computing Letters Pub Date : 2007-03-01 DOI: 10.1163/157404007779994205
F. Costabile, A. Napoli
{"title":"A Collocation Method for Global Approximation of General Second Order BVPs","authors":"F. Costabile, A. Napoli","doi":"10.1163/157404007779994205","DOIUrl":"https://doi.org/10.1163/157404007779994205","url":null,"abstract":"For the numerical solution of the second order nonlinear two-point boundary value problems a family of polynomial global methods is derived.Numerical examples provide favorable comparisons with other existing methods.","PeriodicalId":101169,"journal":{"name":"Soft Computing Letters","volume":"30 1","pages":"23-34"},"PeriodicalIF":0.0,"publicationDate":"2007-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"80598627","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 10
An Elegant l-exclusion Algorithm for Shared Memory Systems 共享内存系统的一种优雅的l-排除算法
Soft Computing Letters Pub Date : 2006-09-01 DOI: 10.1163/157404006778330834
A. Aravind
{"title":"An Elegant l-exclusion Algorithm for Shared Memory Systems","authors":"A. Aravind","doi":"10.1163/157404006778330834","DOIUrl":"https://doi.org/10.1163/157404006778330834","url":null,"abstract":"Recent advancement of embedded systems and growing popularity of Java renew the interest to some classic process coordination problems, such as mutual exclusion problem and its generalization called l-exclusion problem. These are fundamental problems in parallel and distributed processing systems. The l-exclusion problem was introduced by Fischer et al.[9] for shared memory systems and subsequently studied in [6, 10, 2, 3, 4, 12, 1, 11]. In this paper, we present a simple solution to l-exclusion problem and prove its correctness. Our solution is efficient both in time and space.","PeriodicalId":101169,"journal":{"name":"Soft Computing Letters","volume":"24 1","pages":"107-116"},"PeriodicalIF":0.0,"publicationDate":"2006-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88510784","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Optimization of a Gene Analysis Application 基因分析应用程序的优化
Soft Computing Letters Pub Date : 2006-05-01 DOI: 10.1163/157404006777491927
B. A. Wade, Krishnendu Ghosh, P. Tonellato
{"title":"Optimization of a Gene Analysis Application","authors":"B. A. Wade, Krishnendu Ghosh, P. Tonellato","doi":"10.1163/157404006777491927","DOIUrl":"https://doi.org/10.1163/157404006777491927","url":null,"abstract":"MetaGene is a software environment for gene analysis developed at the Bioinformatics Research Center, Medical College of Wisconsin. In this work, a new neural network optimization module is developed to enhance the prediction of gene features developed by MetaGene. The input of the neural network consists of gene feature predictions from several gene analysis engines used by MetaGene. When compared, these predictions are often in conflict. The output from the neural net is a synthesis of these individual predictions taking into account the degree of conflict detected. This optimized prediction provides a more accurate answer when compared to the default prediction of MetaGene or any single prediction engine's solution.","PeriodicalId":101169,"journal":{"name":"Soft Computing Letters","volume":"94 1 1","pages":"81-88"},"PeriodicalIF":0.0,"publicationDate":"2006-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"83694710","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Exploring Vibrational Optical Activity with PyVib2 用PyVib2探索振动光学活性
Soft Computing Letters Pub Date : 2006-03-06 DOI: 10.1163/157404006779194132
M. Fedorovsky
{"title":"Exploring Vibrational Optical Activity with PyVib2","authors":"M. Fedorovsky","doi":"10.1163/157404006779194132","DOIUrl":"https://doi.org/10.1163/157404006779194132","url":null,"abstract":"In this work we present a practical example of the automatic correlation of the vibrations of two molecules based on an approach which introduces a new formalism for comparing force fields in cartesian coordinates via the normal modes they entail. We consider two partially deuterated isotopomers of (+)-(R)-1-methylindane, a molecule the absolute configuration of which was successfully verified with vibrational optical activity. The isotopomers are obtained by substituting four hydrogen atoms either in the aromatic or in the aliphatic ring by deuterium atoms. This substitution gives rise to the mixing of the normal modes of the parent system. The automatic correlation of the vibrations will be demostrated with the PyVib2 program.","PeriodicalId":101169,"journal":{"name":"Soft Computing Letters","volume":"188 1","pages":"233-236"},"PeriodicalIF":0.0,"publicationDate":"2006-03-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75003547","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 23
A Block Implicit Advanced Step-point (BIAS) Algorithm for Stiff Differential Systems 硬微分系统的块隐式高级步进点(BIAS)算法
Soft Computing Letters Pub Date : 2006-03-06 DOI: 10.1163/157404006777491972
G. Psihoyios
{"title":"A Block Implicit Advanced Step-point (BIAS) Algorithm for Stiff Differential Systems","authors":"G. Psihoyios","doi":"10.1163/157404006777491972","DOIUrl":"https://doi.org/10.1163/157404006777491972","url":null,"abstract":"In this paper we propose a new block implicit multistep algorithm, which has been constructed with the aim to successfully tackle the numerical solution of stiff ordinary differential equations. In order to maximise the chances of producing a good new scheme, the first mandatory step is to ensure it incorporates very good theoretical properties. A rather detailed account of the new methods is presented and the properties of the algorithm will be discussed in some detail. In the near future we will also have the opportunity to evaluate the implementation potential of the scheme in a future paper.","PeriodicalId":101169,"journal":{"name":"Soft Computing Letters","volume":"25 1","pages":"51-58"},"PeriodicalIF":0.0,"publicationDate":"2006-03-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"83252535","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 35
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