Assessment of a numeric variational method for the solution of confined multielectron atoms

Autor(es)

de Morais, Guilherme de Souza Tavares ^[1] ; Custodio, Rogerio ^[1]

Afiliação do(s) autor(es)

^[1] Univ Estadual Campinas, Inst Quim, BR-13083970 Campinas, SP - Brazil

• Tipo de documento: Artigo Científico
• Fonte: Journal of Molecular Modeling; v. 27, n. 7 JUL 2021.
• Citações Web of Science: 0

Resumo

The confinement of atoms in impenetrable spherical boxes at the Hartree-Fock level was evaluated using a non-uniform fixed-grid variational method defined by a q-exponential. Applications from He to Ne in the ground state and some of them in excited states demonstrated that the method depends essentially on the boundary conditions to produce results as accurate as those reported in the literature with a relatively low number of integration points. An expression was defined for the virial theorem for atoms confined by spherical boxes and the confinement effect on the virial ratio evaluated. The results showed that the confinement of atoms results in much more significant changes to the kinetic than to the potential energy. (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