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
It this paper we obtain existence and bifurcation theorems for homoclinic orbits in three-dimeensional,time dependent and independent,perturbations of generalized Hamiltonian differential equations defined on three-d...It this paper we obtain existence and bifurcation theorems for homoclinic orbits in three-dimeensional,time dependent and independent,perturbations of generalized Hamiltonian differential equations defined on three-dimensional Poisson manifolds.Thed we apply them to a truncated spectral model of the quasi-geostrophic flow on a cyclic β-plane.展开更多
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
This paper presents a study of nonlinear waves in shallow water.The Korteweg-de Vries(KdV)equa-tion has a canonical version based on oceanography theory,the shallow water waves in the oceans,and the internal ion-acous...This paper presents a study of nonlinear waves in shallow water.The Korteweg-de Vries(KdV)equa-tion has a canonical version based on oceanography theory,the shallow water waves in the oceans,and the internal ion-acoustic waves in plasma.Indeed,the main goal of this investigation is to employ a semi-analytical method based on the homotopy perturbation transform method(HPTM)to obtain the numerical findings of nonlinear dispersive and fifth order KdV models for investigating the behaviour of magneto-acoustic waves in plasma via fuzziness.This approach is connected with the fuzzy generalized integral transform and HPTM.Besides that,two novel results for fuzzy generalized integral transforma-tion concerning fuzzy partial gH-derivatives are presented.Several illustrative examples are illustrated to show the effectiveness and supremacy of the proposed method.Furthermore,2D and 3D simulations de-pict the comparison analysis between two fractional derivative operators(Caputo and Atangana-Baleanu fractional derivative operators in the Caputo sense)under generalized gH-differentiability.The projected method(GHPTM)demonstrates a diverse spectrum of applications for dealing with nonlinear wave equa-tions in scientific domains.The current work,as a novel use of GHPTM,demonstrates some key differ-ences from existing similar methods.展开更多
We describe an implementation of the cluster-in-molecule(CIM) resolution of the identity(RI) approximation second-order M?ller–Plesset perturbation theory(CIM-RI-MP2), with the purpose of extending RI-MP2 calculation...We describe an implementation of the cluster-in-molecule(CIM) resolution of the identity(RI) approximation second-order M?ller–Plesset perturbation theory(CIM-RI-MP2), with the purpose of extending RI-MP2 calculations to very large systems. For typical conformers of several large polypeptides, we calculated their conformational energy differences with the CIM-RI-MP2 and the generalized energy-based fragmentation MP2(GEBF-MP2) methods, and compared these results with the density functional theory(DFT) results obtained with several popular functionals. Our calculations show that the conformational energy differences obtained with CIM-RI-MP2 and GEBF-MP2 are very close to each other. In comparison with the GEBF-MP2 and CIM-RI-MP2 relative energies, we found that the DFT functionals(CAM-B3LYP-D3, LC-?PBE-D3, M05-2X, M06-2X and ?B97XD) can give quite accurate conformational energy differences for structurally similar conformers, but provide less-accurate results for structurally very different conformers.展开更多
基金Supported by the Scientific and Technological Research Council of Turkey(TUBITAK)under Grant No 2219-1/2013
文摘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.
文摘It this paper we obtain existence and bifurcation theorems for homoclinic orbits in three-dimeensional,time dependent and independent,perturbations of generalized Hamiltonian differential equations defined on three-dimensional Poisson manifolds.Thed we apply them to a truncated spectral model of the quasi-geostrophic flow on a cyclic β-plane.
基金supported by the AVIC Research Project(Grant No.cxy2012BH07)the National Natural Science Foundation of China(Grant Nos.10872017,90816024,10876100)+1 种基金the Defense Industrial Technology Development Program(Grant Nos.A2120110001,B2120110011,A082013-2001)"111" Project(Grant No.B07009)
文摘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.
文摘This paper presents a study of nonlinear waves in shallow water.The Korteweg-de Vries(KdV)equa-tion has a canonical version based on oceanography theory,the shallow water waves in the oceans,and the internal ion-acoustic waves in plasma.Indeed,the main goal of this investigation is to employ a semi-analytical method based on the homotopy perturbation transform method(HPTM)to obtain the numerical findings of nonlinear dispersive and fifth order KdV models for investigating the behaviour of magneto-acoustic waves in plasma via fuzziness.This approach is connected with the fuzzy generalized integral transform and HPTM.Besides that,two novel results for fuzzy generalized integral transforma-tion concerning fuzzy partial gH-derivatives are presented.Several illustrative examples are illustrated to show the effectiveness and supremacy of the proposed method.Furthermore,2D and 3D simulations de-pict the comparison analysis between two fractional derivative operators(Caputo and Atangana-Baleanu fractional derivative operators in the Caputo sense)under generalized gH-differentiability.The projected method(GHPTM)demonstrates a diverse spectrum of applications for dealing with nonlinear wave equa-tions in scientific domains.The current work,as a novel use of GHPTM,demonstrates some key differ-ences from existing similar methods.
基金supported by the National Natural Science Foundation of China(21073086,21333004)the National Basic Research Program of China(2011CB808501)
文摘We describe an implementation of the cluster-in-molecule(CIM) resolution of the identity(RI) approximation second-order M?ller–Plesset perturbation theory(CIM-RI-MP2), with the purpose of extending RI-MP2 calculations to very large systems. For typical conformers of several large polypeptides, we calculated their conformational energy differences with the CIM-RI-MP2 and the generalized energy-based fragmentation MP2(GEBF-MP2) methods, and compared these results with the density functional theory(DFT) results obtained with several popular functionals. Our calculations show that the conformational energy differences obtained with CIM-RI-MP2 and GEBF-MP2 are very close to each other. In comparison with the GEBF-MP2 and CIM-RI-MP2 relative energies, we found that the DFT functionals(CAM-B3LYP-D3, LC-?PBE-D3, M05-2X, M06-2X and ?B97XD) can give quite accurate conformational energy differences for structurally similar conformers, but provide less-accurate results for structurally very different conformers.
