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A novel algorithm for evaluating cement azimuthal density based on perturbation theory in horizontal well
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作者 Ji-Lin Fan Feng Zhang +3 位作者 Qian Chen Hao-Chen Song Lu-Yu Zhong Yue-Xiang Dai 《Petroleum Science》 SCIE EI CAS CSCD 2024年第1期244-251,共8页
Cement density monitoring plays a vital role in evaluating the quality of cementing projects,which is of great significance to the development of oil and gas.However,the presence of inhomogeneous cement distribution a... Cement density monitoring plays a vital role in evaluating the quality of cementing projects,which is of great significance to the development of oil and gas.However,the presence of inhomogeneous cement distribution and casing eccentricity in horizontal wells often complicates the accurate evaluation of cement azimuthal density.In this regard,this paper proposes an algorithm to calculate the cement azimuthal density in horizontal wells using a multi-detector gamma-ray detection system.The spatial dynamic response functions are simulated to obtain the influence of cement density on gamma-ray counts by the perturbation theory,and the contribution of cement density in six sectors to the gamma-ray recorded by different detectors is obtained by integrating the spatial dynamic response functions.Combined with the relationship between gamma-ray counts and cement density,a multi-parameter calculation equation system is established,and the regularized Newton iteration method is employed to invert casing eccentricity and cement azimuthal density.This approach ensures the stability of the inversion process while simultaneously achieving an accuracy of 0.05 g/cm^(3) for the cement azimuthal density.This accuracy level is ten times higher compared to density accuracy calculated using calibration equations.Overall,this algorithm enhances the accuracy of cement azimuthal density evaluation,provides valuable technical support for the monitoring of cement azimuthal density in the oil and gas industry. 展开更多
关键词 Cement azimuthal density perturbation theory Casing eccentricity Spatial dynamic response function Regularized Newton iteration
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On solitary waves.Part 2 A unified perturbation theory for higher-order waves 被引量:3
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作者 Theodore Yaotsu Wu Xinlong Wang Wendong Qu 《Acta Mechanica Sinica》 SCIE EI CAS CSCD 2005年第6期515-530,共16页
A unified perturbation theory is developed here for calculating solitary waves of all heights by series expansion of base flow variables in powers of a small base parameter to eighteenth order for the one-parameter fa... A unified perturbation theory is developed here for calculating solitary waves of all heights by series expansion of base flow variables in powers of a small base parameter to eighteenth order for the one-parameter family of solutions in exact form, with all the coefficients determined in rational numbers. Comparative studies are pursued to investigate the effects due to changes of base parameters on (i) the accuracy of the theoretically predicted wave properties and (ii) the rate of convergence of perturbation expansion. Two important results are found by comparisons between the theoretical predictions based on a set of parameters separately adopted for expansion in turn. First, the accuracy and the convergence of the perturbation expansions, appraised versus the exact solution provided by an earlier paper [1] as the standard reference, are found to depend, quite sensitively, on changes in base parameter. The resulting variations in the solution are physically displayed in various wave properties with differences found dependent on which property (e.g. the wave amplitude, speed, its profile, excess mass, momentum, and energy), on what range in value of the base, and on the rank of the order n in the expansion being addressed. Secondly, regarding convergence, the present perturbation series is found definitely asymptotic in nature, with the relative error δ (n) (the relative mean-square difference between successive orders n of wave elevations) reaching a minimum, δm at a specific order, n = n both depending on the base adopted, e.g. nm,α= 11-12 based on parameter α (wave amplitude), nm,δ = 15 on δ (amplitude-speed square ratio), and nm.ε= 17 on ε ( wave number squared). The asymptotic range is brought to completion by the highest order of n = 18 reached in this work. 展开更多
关键词 Solitary waves on water Unified perturbation theory Base functions Base parameters Asymptotic representation
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Derivation of Martin-Hou Equation of State from Hard-particle Perturbation Theory 被引量:2
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作者 ZHANG Bing-jian (Department of Chemistry, Zhejiang University, Hangzhou 310027, P. R. China) HOU Yu-chun (Department of Chemical Engineering, Zhejiang University, Hangzhou 310027, P. R. China) 《Chemical Research in Chinese Universities》 SCIE CAS CSCD 2000年第1期49-56,共8页
In this paper, the Martin-Hou equation of state is derived by using a power series representation of radial distribution function and an analytic representation of multi-section potential based on the Barker-Henderso... In this paper, the Martin-Hou equation of state is derived by using a power series representation of radial distribution function and an analytic representation of multi-section potential based on the Barker-Henderson hard-particle perturbation theory including high-order terms. In the derivation, a theoretical form of Martin-Hou equation was obtained. It had a similar form and the same capability to predict P-V-T properties as the Martin-Hou equation and no additional data were required for evaluating the constants. The characteristic constants of the theoretical expression have certain relationships with the molecular parameters. 展开更多
关键词 perturbation theory Martin-Hou equation of state Theoretical expression P-V-T properties Molecular parameter
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Generalization of iterative perturbation theory and coherent potential approximation (ITP+CPA) to double exchange model with orbital degeneracy 被引量:2
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作者 刘自信 文生辉 李明 《Chinese Physics B》 SCIE EI CAS CSCD 2008年第6期2277-2280,共4页
A combination of the iterative perturbation theory (ITP) of the dynamical mean field theory (DMFT) and coherentpotential approximation (CPA) is generalized to the double exchange model with orbital degeneracy. T... A combination of the iterative perturbation theory (ITP) of the dynamical mean field theory (DMFT) and coherentpotential approximation (CPA) is generalized to the double exchange model with orbital degeneracy. The Hubbard interaction and the off-diagonal components for the hopping matrix tij^mn(m ≠ n) are considered in our calculation of spectrum and optical conductivity. The numerical results show that the effects of the non-diagonal hopping matrix elements are important. 展开更多
关键词 iterative perturbation theory coherent-potential approximation dynamical mean field theory optical conductivity
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Sigma Terms and Strangeness Contents of Baryon Octet in Modified Chiral Perturbation Theory 被引量:1
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作者 LI Xiao-Ya LUE Xiao-Fu 《Communications in Theoretical Physics》 SCIE CAS CSCD 2006年第6X期1059-1064,共6页
In the frame work of chiral perturbation theory, a modified effective Lagrangian for meson-baryon system is constructed, where the SU(3) breaking effect for meson is considered. The difference between physical and c... In the frame work of chiral perturbation theory, a modified effective Lagrangian for meson-baryon system is constructed, where the SU(3) breaking effect for meson is considered. The difference between physical and chiral limlt decay constants is taken into account. Calculated to one 1ooi) at O(p^3), the sigma terms and strangeness contents of baryon octet are obtained. 展开更多
关键词 sigma term strangeness content chiral perturbation theory
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Molecular Application of a State Specific Multi-Reference Brillouin-Wigner Perturbation Theory
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作者 H.Aksu 《Chinese Physics Letters》 SCIE CAS CSCD 2016年第2期22-25,共4页
The single reference second order Brillouin-Wigner perturbation theory recently developed, which eliminates its size-extensivity error, has been generalized to state-specific, multi-reference (SS-MR), BWPT2 providin... The single reference second order Brillouin-Wigner perturbation theory recently developed, which eliminates its size-extensivity error, has been generalized to state-specific, multi-reference (SS-MR), BWPT2 providing a size-extensive correction to the electron correlation problem for systems that demand the use of a multi-reference function. Illustrative numerical tests of the size-extensivity corrections are made for widely used molecules in their ground states, which are pronounced multi-reference characteristics. We have implemented two-reference and three-reference cases for CH2, BH and bond breaking process in the ground states of HF molecules. The results are compared with the rigorously size-extensive methods such as the M^ller-Plesset perturbation theory, i.e., MP2, full configuration interaction (Full-CI) and allied methods using the same basis sets. 展开更多
关键词 of in Molecular Application of a State Specific Multi-Reference Brillouin-Wigner perturbation theory FCI CCSD CISD RHF MRCI CASSCF for been MP is
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Three Types of Expression in Dark-Soliton Perturbation Theory Based on Squared Jost Solutions
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作者 AO Sheng-Mei YAN Jia-Ren 《Communications in Theoretical Physics》 SCIE CAS CSCD 2007年第1期15-18,共4页
Three types of expression in the dark-soliton perturbation theory based on squared Jost solutions are invesgigaged in ghis paper. It is shown that there are three formally different results about the effects of pertur... Three types of expression in the dark-soliton perturbation theory based on squared Jost solutions are invesgigaged in ghis paper. It is shown that there are three formally different results about the effects of perturbagion on a dark soliton, and it is proved by means of a transformation between two integral variables that they are essentially equivalent. 展开更多
关键词 dark soliton perturbation theory squared Jost solution soliton velocity first-order correction
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Comparison of Perturbation Theory and Mean Spherical Approximation Based on Molecular Simulation Data
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作者 刘文彬 李以圭 陆九芳 《Chinese Journal of Chemical Engineering》 SCIE EI CAS CSCD 1999年第1期10-19,共10页
A comprehensive study on various internal energies for the dipolar hard sphere fluids, including Stockmayer fluids, the mixtures of Lennard-Jones and Stockmayer and Stockmayer fluids and the electrolyte solutions is r... A comprehensive study on various internal energies for the dipolar hard sphere fluids, including Stockmayer fluids, the mixtures of Lennard-Jones and Stockmayer and Stockmayer fluids and the electrolyte solutions is reported based on the perturbation theory and mean spherical approximation. Compared with the results of molecular simulations, it is shown that the perturbation theory is better than the mean spherical approximation. 展开更多
关键词 perturbation theory mean spherical approximation molecular simulation internal energies
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Trace Formulae of Characteristic Polynomial and Cayley-HamUton's Theorem, and Applications to Chiral Perturbation Theory and General Relativity
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作者 ZHANG Hong-Hao YAN Wen-Bin LI Xue-Song 《Communications in Theoretical Physics》 SCIE CAS CSCD 2008年第4期801-808,共8页
By using combinatorics, we give a new proof for the recurrence relations of the characteristic polynomial coefficients, and we further obtain an explicit expression for the generic term of the coefficient sequence, wh... By using combinatorics, we give a new proof for the recurrence relations of the characteristic polynomial coefficients, and we further obtain an explicit expression for the generic term of the coefficient sequence, which yields the trace formulae of the Cayley-Hamilton's theorem with all coefficients explicitly given. This implies a byproduct, a complete expression for the determinant of any finite-dimensional matrix in terms of the traces of its successive powers. And we discuss some of their applications to ehiral perturbation theory and general relativity. 展开更多
关键词 characteristic polynomial coefficients Cayley-Hamilton's theorem chiral perturbation theory general relativity
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Study on lattice vibrational properties and Raman spectra of Bi_2Te_3 based on density-functional perturbation theory
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作者 冯松科 李双明 傅恒志 《Chinese Physics B》 SCIE EI CAS CSCD 2014年第8期420-425,共6页
We present a variational density-functional perturbation theory (DFPT) to investigate the lattice dynamics and vibra- tional properties of single crystal bismuth telluride material. The phonon dispersion curves and ... We present a variational density-functional perturbation theory (DFPT) to investigate the lattice dynamics and vibra- tional properties of single crystal bismuth telluride material. The phonon dispersion curves and phonon density of states (DOS) of the material were obtained. The phonon dispersions are divided into two fields by a phonon gap. In the lower field, atomic vibrations of both Bi and Te contribute to the DOS. In the higher field, most contributions come from Te atoms. The calculated Born effective charges and dielectric constants reveal a great anisotropy in the crystal. The largest Born effective charge generates a significant dynamic charge transferring along the c axis. By DFPT calculation, the greatest LO-TO splitting takes place in the infrared phonon modes and reaches 1.7 THz in the Brillouin zone center. The Raman spectra and peaks corresponding to respective atomic vibration modes were found to be in good agreement with the experimental data. 展开更多
关键词 density-functional perturbation theory Bi2Te3 material lattice vibrational properties Raman spectra
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Perturbation Theory for Open Two-Level Nonlinear Quantum Systems
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作者 张志杰 姜东光 王伟 《Communications in Theoretical Physics》 SCIE CAS CSCD 2011年第7期67-70,共4页
Perturbation theory is an important tool in quantum mechanics. In this paper, we extend the traditional perturbation theory to open nonlinear two-level systems, treating decoherence parameter γ as a perturbation. By ... Perturbation theory is an important tool in quantum mechanics. In this paper, we extend the traditional perturbation theory to open nonlinear two-level systems, treating decoherence parameter γ as a perturbation. By this virtue, we give a perturbative solution to the master equation, which describes a nonlinear open quantum system. The results show that for small decoherence rate γ the ratio of the nonlinear rate C to the tunneling coefficient V (i.e., r = O/V) determines the validity of the perturbation theory. For small ratio r, the perturbation theory is valid, otherwise it yields wrong results. 展开更多
关键词 perturbation theory DECOHERENCE nonlinear system
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Masses and Sigma Terms of Pentaquarks in Chiral Perturbation Theory
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作者 LI Xiao-Ya LU Xiao-Fu 《Communications in Theoretical Physics》 SCIE CAS CSCD 2006年第4X期704-710,共7页
Assuming that the recently θ+ and other exotic resonances belong to the pentaquark i0 of SU(3)I with J^P = 1/2, we constructed a relativistic effective lagrangian in the frame work of baryon chiral perturbation th... Assuming that the recently θ+ and other exotic resonances belong to the pentaquark i0 of SU(3)I with J^P = 1/2, we constructed a relativistic effective lagrangian in the frame work of baryon chiral perturbation theory. The masses of pentaquarks under isospin symmetry is determined by calculating the propagator to one loop, where the extended on-mass-shell renormalization scheme is applied. Using the experimental data for masses of θ+, Ξ and N, we estimated the mass of Σ and the a terms. 展开更多
关键词 PENTAQUARK chiral perturbation theory σ term
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Masses and Widths of Light Scalar Mesons in Chiral Perturbation Theory
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作者 CHEN Xiao-Zhao LI Xiao-Ya LU Xiao-Fu 《Communications in Theoretical Physics》 SCIE CAS CSCD 2008年第2期451-455,共5页
Based on the diquark model, we assume that the light scalar mesons are q^2q^-2 states rather than qq^-. The chiral effective Lagrangian for the light scalar meson is constructed, and the mass relations are obtained: ... Based on the diquark model, we assume that the light scalar mesons are q^2q^-2 states rather than qq^-. The chiral effective Lagrangian for the light scalar meson is constructed, and the mass relations are obtained: the isotriplet (a0) and the isosinglet (f0) are the heaviest and are degenerate, the isodoublets (κ) are heavier and the other isosinglet (σ) is the lightest; and 2Mκ^2 = Mα0^2+ Mσ^2. Using experimental value for a0 and σ mass, we obtain Mκ=794 MeV, which is consistent with the experimental value. Then taking Г(a0^0 →ηπ^0) = 90 MeV and Г(f0→π^0π^0) = 20 MeV, we get the width of σ is: Г(σ0→π^+π^-)= 150 MeV. 展开更多
关键词 scalar meson honer diquark model chiral perturbation theory
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Characteristics of spectral-hole burning in Tm^(3+):YAG based on the perturbation theory
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作者 张世宇 马秀荣 +4 位作者 张双根 陈雷 王夏洋 穆宽林 王松 《Chinese Physics B》 SCIE EI CAS CSCD 2014年第6期37-43,共7页
In this paper, the physical mechanism of the interaction between electromagnetic wave and spectral-hole burning crystal material is investigated in detail. In the small signal regime, a perturbation theory model is us... In this paper, the physical mechanism of the interaction between electromagnetic wave and spectral-hole burning crystal material is investigated in detail. In the small signal regime, a perturbation theory model is used to analyze the mechanism of spectral-hole burning. By solving the Liouville equation, three-order perturbation results are obtained. From the theoretic analysis, spectral-hole burning can be interpreted as a photon echo of the zero-order diffraction echo when the first optical pulse and the second optical pulse are overlapped in time. According to the model, the spectral-hole width is dependent on the chirp rate of the reading laser. When the chirp rate is slow with respect to the spectral features of interest, the spectral hole is closely mapped into time domain. For a fast chirp rate, distortions are observed. The results follow Maxwell-Bloch model and they are also in good agreement with the experimental results. 展开更多
关键词 perturbation theory spectral-hole burning photon echo
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Circular Scale of Time as a Guide of the Schrödinger’s Perturbation Theory
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作者 S. Olszewski 《Journal of Modern Physics》 CAS 2022年第7期1080-1092,共13页
The paper is a kind of a review which considers an investigation of the scale of time suggested by an application of the Schr&ouml;dinger perturbation method, especially when the perturbation of a non-degenerate q... The paper is a kind of a review which considers an investigation of the scale of time suggested by an application of the Schr&ouml;dinger perturbation method, especially when the perturbation of a non-degenerate quantum state is examined. In fact the method was applied in numerous cases—also by Schr&ouml;dinger himself—without any use of the notion of time. Simultaneously, because of the development of computers, their use in solving the perturbation problems gradually decreased. However, the point of importance in the paper became the time. We demonstrate that collisions of a quantum system with the perturbation potential can be arranged along a circular scale of time whose properties provide us precisely with the energy terms obtained by the Schr&ouml;dinger perturbation theory. This validity of results is checked till the perturbation order N = 7. 展开更多
关键词 Scale of Time Schrödinger’s perturbation theory Non-Degenerate Quantum State
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Circular Scale of Time Applied in Classifying the Quantum-Mechanical Energy Terms Entering the Framework of the Schrodinger Perturbation Theory
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作者 S.Olszewski 《Journal of Quantum Information Science》 2011年第3期142-148,共7页
The paper applies a one-to-one correspondence which exists between individual Schr?dinger perturbation terms and the diagrams obtained on a circular scale of time to whole sets of the Schr?dinger terms belonging to a ... The paper applies a one-to-one correspondence which exists between individual Schr?dinger perturbation terms and the diagrams obtained on a circular scale of time to whole sets of the Schr?dinger terms belonging to a definite perturbation order. In effect the diagram properties allowed us to derive the recurrence formulae giving the number of higher perturbative terms from the number of lower order terms. This recurrence formalism is based on a complementary property that any perturbation order N can be composed of two positive integer components Na , Nb combined into N in all possible ways. Another result concerns the degeneracy of the perturbative terms. This degeneracy is shown to be only twofold and the terms having it are easily detectable on the basis of a circular scale. An analysis of this type demonstrates that the degeneracy of the perturbative terms does not exist for very low perturbative orders. But when the perturbative order exceeds five, the number of degenerate terms predominates heavily over that of nondegenerate terms. 展开更多
关键词 Circular Scale of Time Quantum-Mechanical Energy Terms Complementary Relations Schrodinger’s perturbation theory
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Circular Scale of Time and Energy of a Quantum State Calculated from the Schrodinger Perturbation Theory
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作者 Stanislaw Olszewski 《Journal of Modern Physics》 2014年第15期1502-1523,共22页
The main facts about the scale of time considered as a plot of a sequence of events are submitted both to a review and a more detailed calculation. Classical progressive character of the time variable, present in the ... The main facts about the scale of time considered as a plot of a sequence of events are submitted both to a review and a more detailed calculation. Classical progressive character of the time variable, present in the everyday life and in the modern science, too, is compared with a circular-like kind of advancement of time. This second kind of the time behaviour can be found suitable when a perturbation process of a quantum-mechanical system is examined. In fact the paper demonstrates that the complicated high-order Schrodinger perturbation energy of a non-degenerate quantum state becomes easy to approach of the basis of a circular scale. For example for the perturbation order N = 20 instead of 19! ≈ 1.216 × 1017 Feynman diagrams, the contribution of which should be derived and calculated, only less than 218 ≈ 2.621 × 105 terms belonging to N = 20 should be taken into account to the same purpose. 展开更多
关键词 Circular Scale of Time Schrodinger perturbation theory Non-Degenerate Quantum State
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A direct-variance-analysis method for generalized stochastic eigenvalue problem based on matrix perturbation theory 被引量:3
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作者 QIU ZhiPing QIU HeChen 《Science China(Technological Sciences)》 SCIE EI CAS 2014年第6期1238-1248,共11页
It has been extensively recognized that the engineering structures are becoming increasingly precise and complex,which makes the requirements of design and analysis more and more rigorous.Therefore the uncertainty eff... It has been extensively recognized that the engineering structures are becoming increasingly precise and complex,which makes the requirements of design and analysis more and more rigorous.Therefore the uncertainty effects are indispensable during the process of product development.Besides,iterative calculations,which are usually unaffordable in calculative efforts,are unavoidable if we want to achieve the best design.Taking uncertainty effects into consideration,matrix perturbation methodpermits quick sensitivity analysis and structural dynamic re-analysis,it can also overcome the difficulties in computational costs.Owing to the situations above,matrix perturbation method has been investigated by researchers worldwide recently.However,in the existing matrix perturbation methods,correlation coefficient matrix of random structural parameters,which is barely achievable in engineering practice,has to be given or to be assumed during the computational process.This has become the bottleneck of application for matrix perturbation method.In this paper,we aim to develop an executable approach,which contributes to the application of matrix perturbation method.In the present research,the first-order perturbation of structural vibration eigenvalues and eigenvectors is derived on the basis of the matrix perturbation theory when structural parameters such as stiffness and mass have changed.Combining the first-order perturbation of structural vibration eigenvalues and eigenvectors with the probability theory,the variance of structural random eigenvalue is derived from the perturbation of stiffness matrix,the perturbation of mass matrix and the eigenvector of baseline-structure directly.Hence the Direct-VarianceAnalysis(DVA)method is developed to assess the variation range of the structural random eigenvalues without correlation coefficient matrix being involved.The feasibility of the DVA method is verified with two numerical examples(one is trusssystem and the other is wing structure of MA700 commercial aircraft),in which the DVA method also shows superiority in computational efficiency when compared to the Monte-Carlo method. 展开更多
关键词 matrix perturbation theory generalized stochastic eigenvalue problem structure with random parameter direct variance analysis
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A new probability distribution model of turbulent irradiance based on Born perturbation theory 被引量:1
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作者 WANG HongXing LIU Min +2 位作者 HU Hao WANG Qian LIU XiGuo 《Science China(Physics,Mechanics & Astronomy)》 SCIE EI CAS 2010年第10期1811-1818,共8页
The subject of the PDF (Probability Density Function) of the irradiance fluctuations in a turbulent atmosphere is still unsettled.Theory reliably describes the behavior in the weak turbulence regime,but theoretical de... The subject of the PDF (Probability Density Function) of the irradiance fluctuations in a turbulent atmosphere is still unsettled.Theory reliably describes the behavior in the weak turbulence regime,but theoretical description in the strong and whole turbulence regimes are still controversial.Based on Born perturbation theory,the physical manifestations and correlations of three typical PDF models (Rice-Nakagami,exponential-Bessel and negative-exponential distribution) were theoretically analyzed.It is shown that these models can be derived by separately making circular-Gaussian,strong-turbulence and strong-turbulence-circular-Gaussian approximations in Born perturbation theory,which denies the viewpoint that the Rice-Nakagami model is only applicable in the extremely weak turbulence regime and provides theoretical arguments for choosing rational models in practical applications.In addition,a common shortcoming of the three models is that they are all approximations.A new model,called the Maclaurin-spread distribution,is proposed without any approximation except for assuming the correlation coefficient to be zero.So,it is considered that the new model can exactly reflect the Born perturbation theory.Simulated results prove the accuracy of this new model. 展开更多
关键词 optical propagation atmospheric turbulence irradiance scintillation Born perturbation theory probability density function Maclaurin-spread distribution
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On the performance of the open-shell perturbation theory
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作者 CHEN FeiWu WEI MeiJu LIU WenJian 《Science China Chemistry》 SCIE EI CAS 2011年第3期446-453,共8页
A few open-shell molecules are taken as examples in order to examine the performance of the open-shell perturbation theory for electron correlation(J Chem Theory Comput,2009,5:931–936).The convergence of the perturba... A few open-shell molecules are taken as examples in order to examine the performance of the open-shell perturbation theory for electron correlation(J Chem Theory Comput,2009,5:931–936).The convergence of the perturbation series is shown to be stable for the doublet state of NH2 at both the equilibrium and stretched geometries.The equilibrium bond lengths,and harmonic and anharmonic vibrational frequencies are calculated for NO(X2),OH(X2),CH(X2)and NH(X2)with different second-order perturbation theories at the cc-pVDZ,cc-pVTZ and cc-pVQZ levels.The ground state energies of BeF(X2+), MgH(X2+)and the HCCl triplet state have also been computed with various perturbation theories and compared with configuration interaction with single and double excitations(CISD)and CISD+Davidson correction.The energy difference between the formaldehyde(H2CO + )and hydroxymethylene(HCOH+)radical cations has been computed.Our perturbation theory predicts correctly that H2CO + is more stable than HCOH+.However,calculations using UMP2,CASPT2,the Z-averaged perturbation theory and restricted Mφller–Plesset theory fail even to produce the correct sign of the energy difference. 展开更多
关键词 open shell perturbation theory CONVERGENCE bond length harmonic vibrational frequency
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