Gaussian Basis Functions
Mostrando 1-11 de 11 artigos, teses e dissertações.
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1. On the Use of an Interpolation Approach for the Choice of Gaussian Polarization Functions
In this work, we tested a linear interpolation approach in order to select polarization functions (exponents) to be used with Gaussian basis sets. The Gaussian primitive functions were generated here for Ga to Kr and also for Sc to Cu. The general contraction method was used for the construction of contracted Gaussian basis sets of 6Z and 7Z quality. Polariz
J. Braz. Chem. Soc.. Publicado em: 2019-01
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2. Integrating Ridge-type regularization in fuzzy nonlinear regression
In this paper, we deal with the ridge-type estimator for fuzzy nonlinear regression models using fuzzy numbers and Gaussian basis functions. Shrinkage regularization methods are used in linear and nonlinear regression models to yield consistent estimators. Here, we propose a weighted ridge penalty on a fuzzy nonlinear regression model, then select the number
Comput. Appl. Math.. Publicado em: 2012
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3. An automatic methodology for obtaining optimum shape factors for the radial point interpolation method
In this letter, a methodology is proposed for automatically (and locally) obtaining the shape factor c for the Gaussian basis functions, for each support domain, in order to increase numerical precision and mainly to avoid matrix inversion impossibilities. The concept of calibration function is introduced, which is used for obtaining c. The methodology devel
Journal of Microwaves, Optoelectronics and Electromagnetic Applications. Publicado em: 2011-12
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4. Uma regra para a polarização de funções de base geradas pelo método da coordenada geradora / A rule for polarization of gaussian basis functions obtained with the generate coordinate method
O Método da Coordenada Geradora Hartree-Fock Polinomial (pMCG-HF), desenvolvido por R.C. Barbosa e A.B.F. da Silva [1], é uma ferramenta matemática valiosa que permite gerar funções de base (também conhecidas como conjuntos de base). As funções de base geradas por este método têm um bom comportamento e são capazes de calcular valores precisos de p
Publicado em: 2010
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5. Aplicação de uma nova proposta de discretização das equações Griffin-Wheeler-Hartree-Fock na geração de bases Gaussianas para cálculos de átomos e moléculas / Aplication of a new proposal for the discretization of the Griffin-Wheeler-Hartree-Fock equations in the generation of Gaussian leases for atomic and molecular calculations
The ongoing evolution of computers has led to several changes in the way of doing science, to create a multitude of new options for solving scientific problems. The implementation of computational methods allowed the theoretical treatment of large systems, complex and different areas of science. One area of particular focus and chemistry of molecules, now ca
Publicado em: 2009
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6. Modelagem de sistemas dinamicos não lineares utilizando sistemas fuzzy, algoritmos geneticos e funções de base ortonormal / Modeling of nonlinear dynamics systems using fuzzy systems, genetic algorithms and orthonormal basis functions
This work introduces a methodology for the generation and optimization of Takagi-Sugeno (TS) fuzzy models with Orthonormal Basis Functions (OBF) for nonlinear dynamic systems based on a genetic algorithm. Orthonormal basis functions have been used because they provide models with properties like absence of output feedback and the possibility to reach a reaso
Publicado em: 2006
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7. Accurate Gaussian basis sets for the ground state of the CS molecule
Sequences of increasing size atom centered basis sets of Gaussian-type functions for the ground state of the CS molecule are generated with the molecular improved generator coordinate Hartree-Fock (HF) method. At the HF level, total and orbital energies and electric dipole moment and, at the second-order Mphiller-Plesset (MP2) level, correlation and dissocia
Brazilian Journal of Physics. Publicado em: 2005-12
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8. Estudo da adsorção de hidrogênio e sulfeto na superfície de paládio: aspectos experimentais (eletroquímica) e teóricos (ab initio e Teoria do Funcional da Densidade)
The adsorption of H and S2- species on Pd (100) has been studied with ab initio, density-functional calculations and electrochemical methods. A cluster of five Pd atoms with a frozen geometry described the surface. The computational calculations were performed through the GAUSSIAN94 program, and the basis functions adapted to a pseudo-potential obtained by u
Química Nova. Publicado em: 2001-08
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9. Isometria entre espaços de Wiener abstratos
In this monograph we construct an isomorphism of abstract Wiener space (A WS) between the canonical Wiener space given by the trajectories of the Brownian motion (i, BeM, Co[O,I]) and the A WS (i, lz, V) defined over a normed vector space given by a subset ofthe space ofsequences ofreal numbers. Moreover, we present a generalization of Paul Levy s Wiener mea
Publicado em: 2001
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10. Desenvolvimento de funções de base GTO : aplicação de metodo da coordenada geradora atraves da tecnica de discretização integral otimizada
A systematic approach to obtaining GTO basis sets from atomic calculations at the Hartree-Fock leveI, employing the principIes of the Generator Coordinate Method (GCM) and the Optimized Integral Discretization technique (OID) is proposed. The discussion is centered on the formulation of a finite discretized space of GTO functions. Special attention is paid t
Publicado em: 1992
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11. Computation of Large Molecules with the Hartree-Fock Model
The usual way to compute Hartree-Fock type functions for molecules is by an expansion of the one-electron functions (molecular orbitals) in a linear combination of analytical functions (LCAO-MO-SCF, linear combination of atomic orbitals—Molecular Orbital—Self Consistent field). The expansion coefficients are obtained variationally. This technique require