Resolvendo a equação de Schrödinger utilizando procedimentos numéricos fundamentais


Autoria(s): Custodio,Rogério; Custodio,Maurício Ramalho; Creatto,Eduardo José
Data(s)

01/01/2012

Resumo

A combination of the variational principle, expectation value and Quantum Monte Carlo method is used to solve the Schrödinger 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.

Formato

text/html

Identificador

http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422012001000032

Idioma(s)

pt

Publicador

Sociedade Brasileira de Química

Fonte

Química Nova v.35 n.10 2012

Palavras-Chave #Variational Monte Carlo #expectation value #fundamental and excited states
Tipo

journal article