Browsing by Author "Fuentealba,"
Now showing items 1-7 of 7
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Fuentealba, (1994)In this work, a way to approximate the correlation energy functional starting from a model correlation factor is shown. The problem is addressed by using formally exact properties of the second‐order density matrix and ...
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Fuentealba, (John Wiley and Sons Inc., 1998)Using some relationships derived from the density functional version of the virial theorem, an approximated kinetic energy density is constructed. This is used to implement a modified version of the electron localization ...
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Fuentealba,; Reyes, (1999)The dipole polarizability of a series of clusters of the type LinHm has been calculated using density functional methods. The study of the trends in the mean polarizability and the anisotropy are explained in terms of the ...
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Fuentealba, (1992)A model correlation factor is used to derive an exchange-correlation functional. The factor satisfies the cusp condition and the normalization of the second-order density matrix. No use is made of the homogeneous-electron-density ...
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Fuentealba, (Elsevier, 1997)New local functionals for the kinetic and Hartree-Fock exchange energy of atoms are proposed. They are of the following general form: T[ρ] =22/3CF ∫ ∑σρ5/3 σf(r,ρ σ)dr. The function f(r,ρσ), except for two adjustable ...
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Espinoza,; Toro,; Fuentealba, (1979)Quadrupole moments, dipole quadrupole polarizability A, and quadrupole polarizability C values have been obtained for a set of organic molecules, in both the ground and first singlet excited states, by means of ...
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Fuentealba, (Elsevier, 1998)The hardness and softness quantities defined in density functional theory are discussed. A new scheme to calculate the hardness and softness hierarchies without resorting to the finite difference approximation is outlined. ...