Artículos de revistas
SOLVING THE SCHRODINGER EQUATION USING FUNDAMENTAL NUMERICAL PROCEDURES
Registro en:
Quimica Nova. Soc Brasileira Quimica, v.35, n.10, p.2076-2082, 2012
0100-4042
WOS:000311052300032
Autor
Custodio, Rogerio
Custodio, Mauricio Ramalho
Creatto, Eduardo Jose
Institución
Resumen
Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP) Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) SOLVING THE SCHRODINGER EQUATION USING FUNDAMENTAL NUMERICAL PROCEDURES. A combination of the variational principle, expectation value and Quantum Monte Carlo method is used to solve the Schrodinger equation for some simple systems. The results are accurate and the simplicity of this version of the Variational Quantum Monte Carlo method provides a powerful tool to teach alternative procedures and fundamental concepts in quantum chemistry courses. Some numerical procedures are described in order to control accuracy and computational efficiency. The method was applied to the ground state energies and a first attempt to obtain excited states is described. 35 10 2076 2082 Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP) Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)