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(Referência obtida automaticamente do Web of Science, por meio da informação sobre o financiamento pela FAPESP e o número do processo correspondente, incluída na publicação pelos autores.)

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

Texto completo
Autor(es):
Custodio, Rogerio [1] ; Tavares de Morais, Guilherme de Souza [1] ; Rodrigues, Mauricio Gustavo [1, 2]
Número total de Autores: 3
Afiliação do(s) autor(es):
[1] Univ Estadual Campinas, Inst Quim, Mail Box 6154, BR-13083970 Campinas, SP - Brazil
[2] Inst Fed Catarinense, Campus Camboriu, Camboriu, SC - Brazil
Número total de Afiliações: 2
Tipo de documento: Artigo Científico
Fonte: Journal of Molecular Modeling; v. 24, n. 7 JUL 2018.
Citações Web of Science: 0
Resumo

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)

Processo FAPESP: 13/08293-7 - CECC - Centro de Engenharia e Ciências Computacionais
Beneficiário:Munir Salomao Skaf
Linha de fomento: Auxílio à Pesquisa - Centros de Pesquisa, Inovação e Difusão - CEPIDs
Processo FAPESP: 17/11485-6 - Desenvolvimentos computacionais e teóricos baseados em métodos ab initio e na Teoria do Funcional de Densidade
Beneficiário:Rogério Custodio
Linha de fomento: Auxílio à Pesquisa - Regular