| 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 |
| Modalidade de apoio: | 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 |
| Modalidade de apoio: | Auxílio à Pesquisa - Regular |