Accurate description of noncova-lent interactions in large systems is challenging due to the require-ment of high-level electron corre-lation methods.The generalized energy-based fragmentation(GEBF)approach,in conjunc...Accurate description of noncova-lent interactions in large systems is challenging due to the require-ment of high-level electron corre-lation methods.The generalized energy-based fragmentation(GEBF)approach,in conjunc-tion with the domain-based local pair natural orbital(DLPNO)method,has been applied to assess the average binding energies(ABEs)of large benzene clus-ters,specifically(C6H6)13,at the coupled cluster singles and doubles with perturbative triples correction[CCSD(T)]level and the complete basis set(CBS)limit.Utilizing GEBF-DLPNO-CCSD(T)/CBS ABEs as benchmarks,various DFT functionals were evaluated.It was found that several functionals with empirical dispersion correction,including M06-2X-D3,B3LYP-D3(BJ),and PBE-D3(BJ),provide accurate descriptions of the ABEs for(C6H6)13 clusters.Additionally,the M06-2X-D3 functional was used to calculate the ABEs and relative stabili-ties of(C6H6)n clusters for n=11,12,13,14,and 15 revealing that the(C6H6)13 cluster ex-hibits the highest relative stability.These findings align with experimental evidence suggest-ing that n=13 is one of the magic numbers for benzene clusters(C6H6)n,with n≤30.展开更多
Recently,more attention have been paid on the construction of dipole moment functions(DMF)using theoretical methods.However,the computational methods to construct DMFs are not validated as much as those for potential ...Recently,more attention have been paid on the construction of dipole moment functions(DMF)using theoretical methods.However,the computational methods to construct DMFs are not validated as much as those for potential energy surfaces do.In this letter,using Ar…He as an example,we tested how spectroscopyaccuracy DMFs can be constructed using ab initio methods.We especially focused on the basis set dependency in this scenario,i.e.,the convergence of DMF with the sizes of basis sets,basis set superposition error,and mid-bond functions.We also tested the explicitly correlated method,which converges with smaller basis sets than the conventional methods do.This work can serve as a pictorial sample of all these computational technologies behaving in the context of constructing DMFs.展开更多
Segmented all-electron basis set of triple zeta valence quality plus polarization functions(TZP)for the elements of the fifth row to be used together with the zero-order regular approximation(ZORA)is carefully constru...Segmented all-electron basis set of triple zeta valence quality plus polarization functions(TZP)for the elements of the fifth row to be used together with the zero-order regular approximation(ZORA)is carefully constructed.To correctly describe electrons distant from atomic nuclei,the basis set is augmented with diffuse functions giving rise to a set designated as ATZP-ZORA.At the ZORA-B3LYP theoretical level,these sets are used to calculate the ionization energy and mean dipole polarizability of some atoms,bond length,dissociation energy,and harmonic vibrational frequency of diatomic molecules.Then,these results are compared with the theoretical and experimental data found in the literature.Even considering that our sets are relatively compact,they are sufficiently accurate and reliable to perform property calculations involving simultaneously electrons from the inner shell and outer shell.The performances of the ZORA and second-order Douglas-Kroll-Hess Hamiltonians are evaluated and the results are also discussed.展开更多
A segmented basis set of quadruple zeta valence quality plus polarization functions(QZP)for H through Xe was developed to be used in conjunction with the ZORA Hamiltonian.This set was augmented with diffuse functions ...A segmented basis set of quadruple zeta valence quality plus polarization functions(QZP)for H through Xe was developed to be used in conjunction with the ZORA Hamiltonian.This set was augmented with diffuse functions to describe electrons farther away from the nuclei adequately.Using the ZORA-CCSD(T)/QZP-ZORA theoretical model,atomic ionization energies and bond lengths,harmonic vibrational frequencies,and atomization energies of some molecules were calculated.The addition of core-valence corrections has been shown to improve the agreement between theoretical and experimental results for molecular properties.For atomization energies,a similar observation emerges when considering spin-orbit couplings.With the augmented QZP-ZORA set,static mean dipole polarizabilities of a set of atoms were calculated and compared with previously published recommended and experimental values.Performance evaluations of the ZORA and Douglas–Kroll–Hess Hamiltonians were made for each property studied.展开更多
A non-orthogonal predefined exponential basis set is used to handle half-bounded domains in multi domain spectral method (MDSM). This approach works extremely well for real-valued semi-infinite differential problems. ...A non-orthogonal predefined exponential basis set is used to handle half-bounded domains in multi domain spectral method (MDSM). This approach works extremely well for real-valued semi-infinite differential problems. It spans simultaneously wide range of exponential decay rates with multi scaling and does not suffer from zero crossing. These two conditions are necessary for many physical problems. For comparison, the method is used to solve different problems and compared with analytical and published results. The comparison exhibits the strengths and accuracy of the presented basis set.展开更多
A scheme based on treating uniform singlet-pair and triplet-pair interactions is suggested to extrapolate electron correlation energy of ammonia, calculated at two basis-set levels of ab initio theory in the infinite ...A scheme based on treating uniform singlet-pair and triplet-pair interactions is suggested to extrapolate electron correlation energy of ammonia, calculated at two basis-set levels of ab initio theory in the infinite one-electron basis-set limit. The dual-level method is tested on the extrapolation of the full correlation in coupled-cluster singles and doubles and in the case also a noniterative perturbative correction for connected triple energies for the C3v and D3h structures of ammonia, with correlation-consistent basis sets of the type cc-pVXZ （X = D, T, Q, 5, 6） and aug-cc-pVXZ （X = D, T, Q, 5）. For testing and comparison purposes, the energies reported by Klopper [J. Comput. Chem. 22 1306 （2001）] have been taken. From a corresponding extrapolation of CCSD（T）/AVXZ energies for X = 4, 5, we obtain total inversion barriers of 1833.87 cm-1/1832.33 cm^-1 for the two/three-parameter extrapolation rules, which are in good agreement with other theoretical extrapolation and empirical values in the literature.展开更多
The truncated hierarchical B-spline basis has been proposed for adaptive data fitting and has already drawn a lot of attention in theory and applications. However the stability with respect to the Lp-norm, 1 ≤ p 〈 ...The truncated hierarchical B-spline basis has been proposed for adaptive data fitting and has already drawn a lot of attention in theory and applications. However the stability with respect to the Lp-norm, 1 ≤ p 〈 ∞, is not clear. In this paper, we consider the Lp stability of the truncated hierarchical B-spline basis, since the Lp stability is useful for curve and surface fitting, especially for least squares fitting. We prove that this basis is weakly Lp stable. This means that the associated constants to be considered in the stability analysis are at most of polynomial growth in the number of the hierarchy depth.展开更多
Recent experimental evidence suggests again the existence of the metastable methane anion in plasma swarms. In order to test the reliability of the complete basis set (CBS) extrapolation scheme with augmented correlat...Recent experimental evidence suggests again the existence of the metastable methane anion in plasma swarms. In order to test the reliability of the complete basis set (CBS) extrapolation scheme with augmented correlation-consistent basis sets for anionic molecules, we study the evolution of the electron affinity of methane with benchmark ab initio calculations with aug-cc basis sets up to aug-cc-pV6Z + diffuse. Geometry optimizations and vibrational analysis were done at the MP2 level. The electron affinity (EA) was calculated at the MP2 and CCSD(T) levels with and without frozen core and including the extrapolations to the CBS limit. Using the aug-cc-pVnZ basis sets it is found that two non-decreasing CCSD(T) CBS limits exist for the EA (0.29 and 0.53 eV) obtained with the n = 3, 4, 5 and n = 4, 5, 6 series, respectively. A new scheme is proposed which can be generalized for very accurate quantum chemical description of molecular anions: the standard aug-cc-pVnZ basis sets can be supplemented with extra-diffuse orbitals using a simple even-tempered scheme. This yields a reliable CBS extrapolation method to develop a (discrete approximation of a) continuum anionic state near ionization, viz., one that closely matches the energy of the corresponding neutral state. These results show that CH4 has no stable anions of 2A1 symmetry, implying that plasma swarms with anionic methane consist of metastable rather than stable methane anions.展开更多
A DFT conformational and vibrational analysis of a single molecule of cisplatin (cis-[Pt(NH3)2Cl2]) was performed by means of PW91 functional and LANL08 ECP basis set for the Pt atom. 3-21G and 3-21G* Basis sets were ...A DFT conformational and vibrational analysis of a single molecule of cisplatin (cis-[Pt(NH3)2Cl2]) was performed by means of PW91 functional and LANL08 ECP basis set for the Pt atom. 3-21G and 3-21G* Basis sets were used for the remaining atoms. All the initially chosen conformations were found to converge to the global minimum conformation of C2v symmetry with H atoms lying in the coordination plane and pointing to the Cl atoms. The computational results were compared with the newest experimental structural data and with the vibrational spectroscopic data for cisplatin, obtained by other workers. The chosen level of theory was found to describe satisfactory the molecular structure (r. m. s. of the relative deviations ≤ 6%) and the harmonic vibrational frequencies (r. m. s. of the relative deviations ≤ 5%) of cisplatin.展开更多
Valence and all electron correlation energies of a large set of atoms and molecules with structural motifs from amino acids and peptides at their equilibrium as well as non-equilibrium geometries are calculated at the...Valence and all electron correlation energies of a large set of atoms and molecules with structural motifs from amino acids and peptides at their equilibrium as well as non-equilibrium geometries are calculated at the levels of MP2, RI-MP2, and CCSD （T） with Dunnings sequential correlation consistent basis sets. A two point basis set extrapolation scheme for correlation energies to the complete basis set limit based on only DZ （double-zeta） and TZ （triple-zeta） results is presented and analyzed. We show that this basis set extrapolation scheme reduces the computational cost by two to three orders of magnitude to obtain the same accuracy as simpler extrapolations from higher order basis set computations.展开更多
Rough set (RS) and radial basis function neural network (RBFNN) based insulation data mining fault diagnosis for power transformer is proposed. On the one hand rough set is used as front of RBFNN to simplify the input...Rough set (RS) and radial basis function neural network (RBFNN) based insulation data mining fault diagnosis for power transformer is proposed. On the one hand rough set is used as front of RBFNN to simplify the input of RBFNN and mine the rules. The mined rules whose “confidence” and “support” is higher than requirement are used to offer fault diagnosis service for power transformer directly. On the other hand the mining samples corresponding to the mined rule, whose “confidence and support” is lower than requirement, are used to be training samples set of RBFNN and these samples are clustered by rough set. The center of each clustering set is used to be center of radial basis function, i.e., as the hidden layer neuron. The RBFNN is structured with above base, which is used to diagnose the case that can not be diagnosed by mined simplified valuable rules based on rough set. The advantages and effectiveness of this method are verified by testing.展开更多
The following article has been retracted due to the investigation of complaints received against it. The Editorial Board found that substantial portions of the text came from other published papers. The scientific com...The following article has been retracted due to the investigation of complaints received against it. The Editorial Board found that substantial portions of the text came from other published papers. The scientific community takes a very strong view on this matter, and the Health treats all unethical behavior such as plagiarism seriously. This paper published in Vol.3 No. 4, 334-339, 2012, has been removed from this site.展开更多
In this paper, two new kinds of B-basis functions called algebraic hyperbolic （AH） Bézier basis and AH B-Spline basis are presented in the space Гk=span{ l,t ……f^k-3,sinht,cosht}, in which K is an arbitrary ...In this paper, two new kinds of B-basis functions called algebraic hyperbolic （AH） Bézier basis and AH B-Spline basis are presented in the space Гk=span{ l,t ……f^k-3,sinht,cosht}, in which K is an arbitrary integer larger than or equal to 3. They share most optimal properties as those of the Bézier basis and B-Spline basis respectively and can represent exactly some remarkable curves and surfaces such as the hyperbola, catenary, hyperbolic spiral and the hyperbolic paraboloid. The generation of tensor product surfaces of the AH B-Spline basis have two forms： AH B-Spline surface and AH T-Spline surface.展开更多
By using the blossom approach, we construct four new cubic rational Bernsteinlike basis functions with two shape parameters, which form a normalized B-basis and include the cubic Bernstein basis and the cubic Said-Bal...By using the blossom approach, we construct four new cubic rational Bernsteinlike basis functions with two shape parameters, which form a normalized B-basis and include the cubic Bernstein basis and the cubic Said-Ball basis as special cases. Based on the new basis, we propose a class of C2 continuous cubic rational B-spline-like basis functions with two local shape parameters, which includes the cubic non-uniform B-spline basis as a special case.Their totally positive property is proved. In addition, we extend the cubic rational Bernsteinlike basis to a triangular domain which has three shape parameters and includes the cubic triangular Bernstein-B′ezier basis and the cubic triangular Said-Ball basis as special cases. The G1 continuous conditions are deduced for the joining of two patches. The shape parameters in the bases serve as tension parameters and play a foreseeable adjusting role on generating curves and patches.展开更多
For a perspective set that is derived by finite consequences with probabilities, this paper introduces the conception of basis that is proved and the uniqueness of basis over a perspective set holds. These give the ch...For a perspective set that is derived by finite consequences with probabilities, this paper introduces the conception of basis that is proved and the uniqueness of basis over a perspective set holds. These give the characteristic properties of perspective sets and finite consequences with probabilities. These properties are applied to the utility defined by the consequences.展开更多
The Metric of a graph plays an essential role in the arrangement of different dimensional structures and finding their basis in various terms.The metric dimension of a graph is the selection of the minimum possible nu...The Metric of a graph plays an essential role in the arrangement of different dimensional structures and finding their basis in various terms.The metric dimension of a graph is the selection of the minimum possible number of vertices so that each vertex of the graph is distinctively defined by its vector of distances to the set of selected vertices.This set of selected vertices is known as the metric basis of a graph.In applied mathematics or computer science,the topic of metric basis is considered as locating number or locating set,and it has applications in robot navigation and finding a beacon set of a computer network.Due to the vast applications of this concept in computer science,optimization problems,and also in chemistry enormous research has been conducted.To extend this research to a four-dimensional structure,we studied the metric basis of the Klein bottle and proved that the Klein bottle has a constant metric dimension for the variation of all its parameters.Although the metric basis is variying in 3 and 4 values when the values of its parameter change,it remains constant and unchanged concerning its order or number of vertices.The methodology of determining the metric basis or locating set is based on the distances of a graph.Therefore,we proved the main theorems in distance forms.展开更多
A novel method based on rough sets (RS) and the affinity propagation (AP) clustering algorithm is developed to optimize a radial basis function neural network (RBFNN). First, attribute reduction (AR) based on RS theor...A novel method based on rough sets (RS) and the affinity propagation (AP) clustering algorithm is developed to optimize a radial basis function neural network (RBFNN). First, attribute reduction (AR) based on RS theory, as a preprocessor of RBFNN, is presented to eliminate noise and redundant attributes of datasets while determining the number of neurons in the input layer of RBFNN. Second, an AP clustering algorithm is proposed to search for the centers and their widths without a priori knowledge about the number of clusters. These parameters are transferred to the RBF units of RBFNN as the centers and widths of the RBF function. Then the weights connecting the hidden layer and output layer are evaluated and adjusted using the least square method (LSM) according to the output of the RBF units and desired output. Experimental results show that the proposed method has a more powerful generalization capability than conventional methods for an RBFNN.展开更多
An effective scheme for selecting economical basis sets forab initio calculations has been proposed for wide-range systems based on the analysis of different functions in the currently used basis sets. Accordingly, th...An effective scheme for selecting economical basis sets forab initio calculations has been proposed for wide-range systems based on the analysis of different functions in the currently used basis sets. Accordingly, the selection of the basis sets should be made according to the different properties and real chemical surrounding of the atoms in the systems. For normal systems, the size and level of the basis sets used for the descriptions of the constituent atoms should be increased from left to right according to the position of the atom in the periodic table. Moreover, the more the atom is negatively charged, the more the basis functions and suitable polarization functions and diffuse functions should be utilized. Whereas, for the positively charged atoms, the size of basis set may be reduced. It is not necessary to use the polarization and diffuse functions for the covalently saturated atoms with normal valence states. However, for the system involving hydrogen-bonding, weak interactions, functional groups, metallic bonding with zero valence or low positive valence, and other sensitive interactions, the polarization and diffuse functions must be used. With this scheme, reliable calculation results may be obtained with suitable basis sets and smaller computational capability. By detailed analysis of a series of systems, it has been demonstrated that this scheme is very practical and effective. This scheme may be used in Hartree-Fock, M0ller-Plesset and density functional theoretical calculations. It is expected that the scheme would find important applications in the extensive calculations of large systems in chemistry, materials science, and life and biological sciences.展开更多
By analyzing the results of compliance minimization of thermoelastic structures,we observed that microstructures play an important role in this optimization problem.Then,we propose to use a multiple variable cutting(M...By analyzing the results of compliance minimization of thermoelastic structures,we observed that microstructures play an important role in this optimization problem.Then,we propose to use a multiple variable cutting(M-VCUT)level set-based model of microstructures to solve the concurrent two-scale topology optimization of thermoelastic structures.A microstructure is obtained by combining multiple virtual microstructures that are derived respectively from multiple microstructure prototypes,thus giving more diversity of microstructure and more flexibility in design optimization.The effective mechanical properties of microstructures are computed in an off-line phase by using the homogenization method,and then a mapping relationship between the design variables and the effective properties is established,which gives a data-driven model of microstructure.In the online phase,the data-driven model is used in the finite element analysis to improve the computational efficiency.The compliance minimization problem is considered,and the results of numerical examples prove that the proposed method is effective.展开更多
Many physical problems involve unbounded domains where the physical quantities vanish at infinities.Numerically,this has been handled using different techniques such as domain truncation,approximations using infinitel...Many physical problems involve unbounded domains where the physical quantities vanish at infinities.Numerically,this has been handled using different techniques such as domain truncation,approximations using infinitely extended and vanishing basis sets,and mapping bounded basis sets using some coordinate transformations.Each technique has its own advantages and disadvantages.Yet,approximating simultaneously and efficiently a wide range of decaying rates has persisted as major challenge.Also,coordinate transformation,if not carefully implemented,can result in non-orthogonal mapped basis sets.In this work,we revisited this issue with an emphasize on designing appropriate transformations using sine series as basis set.The transformations maintain both the orthogonality and the efficiency.Furthermore,using simple basis set(sine function)help avoid the expensive numerical integrations.In the calculations,four types of physically recurring decaying behaviors are considered,which are:non-oscillating and oscillating exponential decays,and non-oscillating and oscillating algebraic decays.The results and the analyses show that properly designed high-order mapped basis sets can be efficient tools to handle challenging physical problems on unbounded domains.Decay rate ranges as large of 6 orders of magnitudes can be approximated efficiently and concurrently.展开更多
基金supported by the National Key R&D Program of China(No.2023YFB3712504)the National Natural Science Foundation of China(Nos.22273038,22073043,and 22033004)。
文摘Accurate description of noncova-lent interactions in large systems is challenging due to the require-ment of high-level electron corre-lation methods.The generalized energy-based fragmentation(GEBF)approach,in conjunc-tion with the domain-based local pair natural orbital(DLPNO)method,has been applied to assess the average binding energies(ABEs)of large benzene clus-ters,specifically(C6H6)13,at the coupled cluster singles and doubles with perturbative triples correction[CCSD(T)]level and the complete basis set(CBS)limit.Utilizing GEBF-DLPNO-CCSD(T)/CBS ABEs as benchmarks,various DFT functionals were evaluated.It was found that several functionals with empirical dispersion correction,including M06-2X-D3,B3LYP-D3(BJ),and PBE-D3(BJ),provide accurate descriptions of the ABEs for(C6H6)13 clusters.Additionally,the M06-2X-D3 functional was used to calculate the ABEs and relative stabili-ties of(C6H6)n clusters for n=11,12,13,14,and 15 revealing that the(C6H6)13 cluster ex-hibits the highest relative stability.These findings align with experimental evidence suggest-ing that n=13 is one of the magic numbers for benzene clusters(C6H6)n,with n≤30.
基金supported by the National Natural Science Foundation of China(No.21533003,No.21773081 and No.22073035)。
文摘Recently,more attention have been paid on the construction of dipole moment functions(DMF)using theoretical methods.However,the computational methods to construct DMFs are not validated as much as those for potential energy surfaces do.In this letter,using Ar…He as an example,we tested how spectroscopyaccuracy DMFs can be constructed using ab initio methods.We especially focused on the basis set dependency in this scenario,i.e.,the convergence of DMF with the sizes of basis sets,basis set superposition error,and mid-bond functions.We also tested the explicitly correlated method,which converges with smaller basis sets than the conventional methods do.This work can serve as a pictorial sample of all these computational technologies behaving in the context of constructing DMFs.
基金the Conselho Nacional de Desenvolvimento Científico Tecnológico(Brazilian Agency)。
文摘Segmented all-electron basis set of triple zeta valence quality plus polarization functions(TZP)for the elements of the fifth row to be used together with the zero-order regular approximation(ZORA)is carefully constructed.To correctly describe electrons distant from atomic nuclei,the basis set is augmented with diffuse functions giving rise to a set designated as ATZP-ZORA.At the ZORA-B3LYP theoretical level,these sets are used to calculate the ionization energy and mean dipole polarizability of some atoms,bond length,dissociation energy,and harmonic vibrational frequency of diatomic molecules.Then,these results are compared with the theoretical and experimental data found in the literature.Even considering that our sets are relatively compact,they are sufficiently accurate and reliable to perform property calculations involving simultaneously electrons from the inner shell and outer shell.The performances of the ZORA and second-order Douglas-Kroll-Hess Hamiltonians are evaluated and the results are also discussed.
基金the financial support of Conselho Nacional de Desenvolvimento Científico e Tecnológico and Coordenacao de Aperfeic oamento de Pessoal de Nível Superior (Brazilian Agencies)。
文摘A segmented basis set of quadruple zeta valence quality plus polarization functions(QZP)for H through Xe was developed to be used in conjunction with the ZORA Hamiltonian.This set was augmented with diffuse functions to describe electrons farther away from the nuclei adequately.Using the ZORA-CCSD(T)/QZP-ZORA theoretical model,atomic ionization energies and bond lengths,harmonic vibrational frequencies,and atomization energies of some molecules were calculated.The addition of core-valence corrections has been shown to improve the agreement between theoretical and experimental results for molecular properties.For atomization energies,a similar observation emerges when considering spin-orbit couplings.With the augmented QZP-ZORA set,static mean dipole polarizabilities of a set of atoms were calculated and compared with previously published recommended and experimental values.Performance evaluations of the ZORA and Douglas–Kroll–Hess Hamiltonians were made for each property studied.
文摘A non-orthogonal predefined exponential basis set is used to handle half-bounded domains in multi domain spectral method (MDSM). This approach works extremely well for real-valued semi-infinite differential problems. It spans simultaneously wide range of exponential decay rates with multi scaling and does not suffer from zero crossing. These two conditions are necessary for many physical problems. For comparison, the method is used to solve different problems and compared with analytical and published results. The comparison exhibits the strengths and accuracy of the presented basis set.
基金Project supported by the National Natural Science Foundation of China (Grant Nos.11274149 and 11374353)the Natural Science Foundation of Liaoning Province,China (Grant No.20121032)+2 种基金the Scientific Research Foundation for Doctors of Liaoning Universitythe Natural Science Foundation of Liaoning Universitythe Program of Shenyang Key Laboratory of Optoelectronic Materials and Technology,China (Grant No.F12-254-1-00)
文摘A scheme based on treating uniform singlet-pair and triplet-pair interactions is suggested to extrapolate electron correlation energy of ammonia, calculated at two basis-set levels of ab initio theory in the infinite one-electron basis-set limit. The dual-level method is tested on the extrapolation of the full correlation in coupled-cluster singles and doubles and in the case also a noniterative perturbative correction for connected triple energies for the C3v and D3h structures of ammonia, with correlation-consistent basis sets of the type cc-pVXZ （X = D, T, Q, 5, 6） and aug-cc-pVXZ （X = D, T, Q, 5）. For testing and comparison purposes, the energies reported by Klopper [J. Comput. Chem. 22 1306 （2001）] have been taken. From a corresponding extrapolation of CCSD（T）/AVXZ energies for X = 4, 5, we obtain total inversion barriers of 1833.87 cm-1/1832.33 cm^-1 for the two/three-parameter extrapolation rules, which are in good agreement with other theoretical extrapolation and empirical values in the literature.
基金Supported by the National Natural Science Foundation of China(Grant Nos.1129014311471066)+1 种基金Fundamental Research of Civil Aircraft(Grant No.MJ-F-2012-04)the Fundamental Research Funds for the Central Universities(Grant No.DUT15LK44)
文摘The truncated hierarchical B-spline basis has been proposed for adaptive data fitting and has already drawn a lot of attention in theory and applications. However the stability with respect to the Lp-norm, 1 ≤ p 〈 ∞, is not clear. In this paper, we consider the Lp stability of the truncated hierarchical B-spline basis, since the Lp stability is useful for curve and surface fitting, especially for least squares fitting. We prove that this basis is weakly Lp stable. This means that the associated constants to be considered in the stability analysis are at most of polynomial growth in the number of the hierarchy depth.
文摘Recent experimental evidence suggests again the existence of the metastable methane anion in plasma swarms. In order to test the reliability of the complete basis set (CBS) extrapolation scheme with augmented correlation-consistent basis sets for anionic molecules, we study the evolution of the electron affinity of methane with benchmark ab initio calculations with aug-cc basis sets up to aug-cc-pV6Z + diffuse. Geometry optimizations and vibrational analysis were done at the MP2 level. The electron affinity (EA) was calculated at the MP2 and CCSD(T) levels with and without frozen core and including the extrapolations to the CBS limit. Using the aug-cc-pVnZ basis sets it is found that two non-decreasing CCSD(T) CBS limits exist for the EA (0.29 and 0.53 eV) obtained with the n = 3, 4, 5 and n = 4, 5, 6 series, respectively. A new scheme is proposed which can be generalized for very accurate quantum chemical description of molecular anions: the standard aug-cc-pVnZ basis sets can be supplemented with extra-diffuse orbitals using a simple even-tempered scheme. This yields a reliable CBS extrapolation method to develop a (discrete approximation of a) continuum anionic state near ionization, viz., one that closely matches the energy of the corresponding neutral state. These results show that CH4 has no stable anions of 2A1 symmetry, implying that plasma swarms with anionic methane consist of metastable rather than stable methane anions.
文摘A DFT conformational and vibrational analysis of a single molecule of cisplatin (cis-[Pt(NH3)2Cl2]) was performed by means of PW91 functional and LANL08 ECP basis set for the Pt atom. 3-21G and 3-21G* Basis sets were used for the remaining atoms. All the initially chosen conformations were found to converge to the global minimum conformation of C2v symmetry with H atoms lying in the coordination plane and pointing to the Cl atoms. The computational results were compared with the newest experimental structural data and with the vibrational spectroscopic data for cisplatin, obtained by other workers. The chosen level of theory was found to describe satisfactory the molecular structure (r. m. s. of the relative deviations ≤ 6%) and the harmonic vibrational frequencies (r. m. s. of the relative deviations ≤ 5%) of cisplatin.
文摘Valence and all electron correlation energies of a large set of atoms and molecules with structural motifs from amino acids and peptides at their equilibrium as well as non-equilibrium geometries are calculated at the levels of MP2, RI-MP2, and CCSD （T） with Dunnings sequential correlation consistent basis sets. A two point basis set extrapolation scheme for correlation energies to the complete basis set limit based on only DZ （double-zeta） and TZ （triple-zeta） results is presented and analyzed. We show that this basis set extrapolation scheme reduces the computational cost by two to three orders of magnitude to obtain the same accuracy as simpler extrapolations from higher order basis set computations.
基金the National Natural Science Foundation of China (Grant No. 50128706).
文摘Rough set (RS) and radial basis function neural network (RBFNN) based insulation data mining fault diagnosis for power transformer is proposed. On the one hand rough set is used as front of RBFNN to simplify the input of RBFNN and mine the rules. The mined rules whose “confidence” and “support” is higher than requirement are used to offer fault diagnosis service for power transformer directly. On the other hand the mining samples corresponding to the mined rule, whose “confidence and support” is lower than requirement, are used to be training samples set of RBFNN and these samples are clustered by rough set. The center of each clustering set is used to be center of radial basis function, i.e., as the hidden layer neuron. The RBFNN is structured with above base, which is used to diagnose the case that can not be diagnosed by mined simplified valuable rules based on rough set. The advantages and effectiveness of this method are verified by testing.
文摘The following article has been retracted due to the investigation of complaints received against it. The Editorial Board found that substantial portions of the text came from other published papers. The scientific community takes a very strong view on this matter, and the Health treats all unethical behavior such as plagiarism seriously. This paper published in Vol.3 No. 4, 334-339, 2012, has been removed from this site.
基金Projects supported by the National Natural Science Foundation of China (No. 10371110) and the National Basic Research Program (973) of China (No.G2002CB312101)
文摘In this paper, two new kinds of B-basis functions called algebraic hyperbolic （AH） Bézier basis and AH B-Spline basis are presented in the space Гk=span{ l,t ……f^k-3,sinht,cosht}, in which K is an arbitrary integer larger than or equal to 3. They share most optimal properties as those of the Bézier basis and B-Spline basis respectively and can represent exactly some remarkable curves and surfaces such as the hyperbola, catenary, hyperbolic spiral and the hyperbolic paraboloid. The generation of tensor product surfaces of the AH B-Spline basis have two forms： AH B-Spline surface and AH T-Spline surface.
基金Supported by the National Natural Science Foundation of China(60970097 and 11271376)Postdoctoral Science Foundation of China(2015M571931)Graduate Students Scientific Research Innovation Project of Hunan Province(CX2012B111)
文摘By using the blossom approach, we construct four new cubic rational Bernsteinlike basis functions with two shape parameters, which form a normalized B-basis and include the cubic Bernstein basis and the cubic Said-Ball basis as special cases. Based on the new basis, we propose a class of C2 continuous cubic rational B-spline-like basis functions with two local shape parameters, which includes the cubic non-uniform B-spline basis as a special case.Their totally positive property is proved. In addition, we extend the cubic rational Bernsteinlike basis to a triangular domain which has three shape parameters and includes the cubic triangular Bernstein-B′ezier basis and the cubic triangular Said-Ball basis as special cases. The G1 continuous conditions are deduced for the joining of two patches. The shape parameters in the bases serve as tension parameters and play a foreseeable adjusting role on generating curves and patches.
文摘For a perspective set that is derived by finite consequences with probabilities, this paper introduces the conception of basis that is proved and the uniqueness of basis over a perspective set holds. These give the characteristic properties of perspective sets and finite consequences with probabilities. These properties are applied to the utility defined by the consequences.
文摘The Metric of a graph plays an essential role in the arrangement of different dimensional structures and finding their basis in various terms.The metric dimension of a graph is the selection of the minimum possible number of vertices so that each vertex of the graph is distinctively defined by its vector of distances to the set of selected vertices.This set of selected vertices is known as the metric basis of a graph.In applied mathematics or computer science,the topic of metric basis is considered as locating number or locating set,and it has applications in robot navigation and finding a beacon set of a computer network.Due to the vast applications of this concept in computer science,optimization problems,and also in chemistry enormous research has been conducted.To extend this research to a four-dimensional structure,we studied the metric basis of the Klein bottle and proved that the Klein bottle has a constant metric dimension for the variation of all its parameters.Although the metric basis is variying in 3 and 4 values when the values of its parameter change,it remains constant and unchanged concerning its order or number of vertices.The methodology of determining the metric basis or locating set is based on the distances of a graph.Therefore,we proved the main theorems in distance forms.
基金supported by the National Natural Science Foundation of China (Nos. 41074003 and 60975039)the Opening Foundation of the Key Laboratory of Intelligent Information Processing of Chinese Academy of Sciences (No. IIP2010-1)the Youth Science Foundation of China University of Mining and Technology (Nos. 2008A045 and 2009A053)
文摘A novel method based on rough sets (RS) and the affinity propagation (AP) clustering algorithm is developed to optimize a radial basis function neural network (RBFNN). First, attribute reduction (AR) based on RS theory, as a preprocessor of RBFNN, is presented to eliminate noise and redundant attributes of datasets while determining the number of neurons in the input layer of RBFNN. Second, an AP clustering algorithm is proposed to search for the centers and their widths without a priori knowledge about the number of clusters. These parameters are transferred to the RBF units of RBFNN as the centers and widths of the RBF function. Then the weights connecting the hidden layer and output layer are evaluated and adjusted using the least square method (LSM) according to the output of the RBF units and desired output. Experimental results show that the proposed method has a more powerful generalization capability than conventional methods for an RBFNN.
文摘An effective scheme for selecting economical basis sets forab initio calculations has been proposed for wide-range systems based on the analysis of different functions in the currently used basis sets. Accordingly, the selection of the basis sets should be made according to the different properties and real chemical surrounding of the atoms in the systems. For normal systems, the size and level of the basis sets used for the descriptions of the constituent atoms should be increased from left to right according to the position of the atom in the periodic table. Moreover, the more the atom is negatively charged, the more the basis functions and suitable polarization functions and diffuse functions should be utilized. Whereas, for the positively charged atoms, the size of basis set may be reduced. It is not necessary to use the polarization and diffuse functions for the covalently saturated atoms with normal valence states. However, for the system involving hydrogen-bonding, weak interactions, functional groups, metallic bonding with zero valence or low positive valence, and other sensitive interactions, the polarization and diffuse functions must be used. With this scheme, reliable calculation results may be obtained with suitable basis sets and smaller computational capability. By detailed analysis of a series of systems, it has been demonstrated that this scheme is very practical and effective. This scheme may be used in Hartree-Fock, M0ller-Plesset and density functional theoretical calculations. It is expected that the scheme would find important applications in the extensive calculations of large systems in chemistry, materials science, and life and biological sciences.
基金supported by the National Natural Science Foundation of China(Grant No.12272144).
文摘By analyzing the results of compliance minimization of thermoelastic structures,we observed that microstructures play an important role in this optimization problem.Then,we propose to use a multiple variable cutting(M-VCUT)level set-based model of microstructures to solve the concurrent two-scale topology optimization of thermoelastic structures.A microstructure is obtained by combining multiple virtual microstructures that are derived respectively from multiple microstructure prototypes,thus giving more diversity of microstructure and more flexibility in design optimization.The effective mechanical properties of microstructures are computed in an off-line phase by using the homogenization method,and then a mapping relationship between the design variables and the effective properties is established,which gives a data-driven model of microstructure.In the online phase,the data-driven model is used in the finite element analysis to improve the computational efficiency.The compliance minimization problem is considered,and the results of numerical examples prove that the proposed method is effective.
基金The author would like to thank Qatar National Research Fund as the work is partially supported by NPRP 7-317-1-055.
文摘Many physical problems involve unbounded domains where the physical quantities vanish at infinities.Numerically,this has been handled using different techniques such as domain truncation,approximations using infinitely extended and vanishing basis sets,and mapping bounded basis sets using some coordinate transformations.Each technique has its own advantages and disadvantages.Yet,approximating simultaneously and efficiently a wide range of decaying rates has persisted as major challenge.Also,coordinate transformation,if not carefully implemented,can result in non-orthogonal mapped basis sets.In this work,we revisited this issue with an emphasize on designing appropriate transformations using sine series as basis set.The transformations maintain both the orthogonality and the efficiency.Furthermore,using simple basis set(sine function)help avoid the expensive numerical integrations.In the calculations,four types of physically recurring decaying behaviors are considered,which are:non-oscillating and oscillating exponential decays,and non-oscillating and oscillating algebraic decays.The results and the analyses show that properly designed high-order mapped basis sets can be efficient tools to handle challenging physical problems on unbounded domains.Decay rate ranges as large of 6 orders of magnitudes can be approximated efficiently and concurrently.
