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Completely soft molecular electrostatic potentials (CoSMEP) and total density functions
ArticleAbstract: Soft molecular electrostatic potentials (SMEP or SEMP) have been recently defined substituting the pPalabras claves:Completely soft MEP (CoSMEP), Molecular electrostatic potential (MEP), Soft Gaussian nuclear charge distribution, Soft MEP (SMEP), Total density functionAutores:Besalu E., Ramón Carbö-D̈orcaFuentes:scopusAn iterative method to solve the algebraic eigenvalue problem
ArticleAbstract: An iterative method based on perturbation theory in matrix form is described as a procedure to obtaiPalabras claves:Autores:Besalu E., Ramón Carbö-D̈orcaFuentes:scopusA Gaussian holographic theorem and the projection of electronic density functions into the surface of a sphere
ArticleAbstract: A theorem, associated to the holographic nature of general Gaussian functions, is employed to descriPalabras claves:ASA density functions, Electronic density functions (EDF), Gaussian holographic theorem, Projection of EDF into spherical surfacesAutores:Besalu E., Ramón Carbö-D̈orcaFuentes:scopusA naive look on the Hohenberg-Kohn theorem
ArticleAbstract: A generalised Hohenberg-Kohn theorem is described in terms of the sign of the second-order energy vaPalabras claves:Autores:Besalu E., Ramón Carbö-D̈orca, Sen K.D.Fuentes:scopusA postulate involving quantum mechanical momentum in position space, density function expression of the kinetic energy and Heisenberg's uncertainty relation
ArticleAbstract: A postulate is enunciated involving the construction of the quantum mechanical linear momentum vectoPalabras claves:Atomic shell approximation density functions, Gaussian model density functions, Heisenberg's uncertainty, Kinetic energy, LCAO MO density functions, Momentum operator in position spaceAutores:Besalu E., Ramón Carbö-D̈orcaFuentes:scopusA procedure to obtain an accurate approximation to a full CI wavefunction
ArticleAbstract: Based on Jacobi elementary rotations, a simple, elegant procedure to obtain approximate CI wavefunctPalabras claves:Autores:Besalu E., Ramón Carbö-D̈orcaFuentes:scopusDefinition and quantum chemical applications of nested summation symbols and logical functions: Pedagogical artificial intelligence devices for formulae writing, sequential programming and automatic parallel implementation
ArticleAbstract:Palabras claves:Autores:Besalu E., Ramón Carbö-D̈orcaFuentes:scopusCentroid origin shift of quantum object sets and molecular point clouds description and element comparisons
ArticleAbstract: Shifting the origin of a known quantum object set (QOS) or of some discrete molecular point cloud (MPalabras claves:Centroid origin shift, Density functions, Molecular dissimilarity Euclidian distances, Molecular point clouds (MPC), Molecular point huts (MPH), Molecular similarity Carbó indices (CI), Quantum object sets (QOS), Quantum Similarity, Quantum similarity matrices (SM), Shape functions, Space of descriptors, Space of moleculesAutores:Besalu E., Ramón Carbö-D̈orcaFuentes:scopusFunction extended spaces
ArticleAbstract: Extended function spaces defined over the real field are defined as vector spaces made by the CartesPalabras claves:Density function (DF), Function extended spaces (FES), Holographic electronic density theorem (HEDT), Holographic general function theorem (HGFT), Molecular fields, Quantum Similarity, Stereographic projection of quantum chemical functionsAutores:Besalu E., Ramón Carbö-D̈orcaFuentes:scopusGeneralized one-electron spin functions and self-similarity measures
ArticleAbstract: A simple method for construction of eigenfunctions of one-electron spin angular momentum operators fPalabras claves:Coupling of angular momenta, One-electron spin functions, Quantum similarity measures, spin densityAutores:Besalu E., Karwowski J., Ramón Carbö-D̈orcaFuentes:scopus