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Type: Artigo
Title: Resolvendo a equação de Schrödinger utilizando procedimentos numéricos fundamentais
Title Alternative: Solving the Schrödinger equation using fundamental numerical procedures
Author: Custodio, Rogério
Custodio, Maurício Ramalho
Creatto, Eduardo José
Abstract: 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
Subject: Método variacional de Monte Carlo
Country: Brasil
Editor: Sociedade Brasileira de Química
Rights: Aberto
Identifier DOI: 10.1590/S0100-40422012001000032
Date Issue: 2012
Appears in Collections:IQ - Artigos e Outros Documentos

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