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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

A grid-based variational method to the solution of the Schrodinger equation: the q-exponential and the near Hartree-Fock results for the ground state atomic energies

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Author(s):
Custodio, Rogerio [1] ; Tavares de Morais, Guilherme de Souza [1] ; Rodrigues, Mauricio Gustavo [1, 2]
Total Authors: 3
Affiliation:
[1] Univ Estadual Campinas, Inst Quim, Mail Box 6154, BR-13083970 Campinas, SP - Brazil
[2] Inst Fed Catarinense, Campus Camboriu, Camboriu, SC - Brazil
Total Affiliations: 2
Document type: Journal article
Source: Journal of Molecular Modeling; v. 24, n. 7 JUL 2018.
Web of Science Citations: 0
Abstract

A grid-based variational method was proposed and applied to the ground state energies of atoms from the first to the third period of the periodic table. The nonuniform grid in the radial coordinate was defined by a q-exponential sequence. Some unusual properties between the optimum q-parameters and the electronic energies or atomic numbers are described. The behavior of the electronic energy, with respect to the q-parameter, yields near Hartree-Fock accuracy with a relatively small number of integration points. A simple relationship between the optimum q-parameters and the atomic numbers was found, which allowed the determination of the optimum q-parameters for atoms of the same period from two results. The remarkable results provide a simple alternative route to reach accurate results. The consistent results also suggest that this is not a random or accidental effect, but some optimum condition achieved by using a q-exponential mesh grid. (AU)

FAPESP's process: 13/08293-7 - CCES - Center for Computational Engineering and Sciences
Grantee:Munir Salomao Skaf
Support type: Research Grants - Research, Innovation and Dissemination Centers - RIDC
FAPESP's process: 17/11485-6 - Computational and theoretical developments based on ab initio methods and the Density Functional Theory
Grantee:Rogério Custodio
Support type: Regular Research Grants