Resolvendo a equação de Schrödinger utilizando procedimentos numéricos fundamentais

• Main Authors: Rogério Custodio, Maurício Ramalho Custodio, Eduardo José Creatto
• Format: Article
• Language: English
• Published: Sociedade Brasileira de Química 2012-01-01
• Series: Química Nova
• Subjects: Variational Monte Carlo; expectation value; fundamental and excited states
• Online Access: http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422012001000032&lng=en&tlng=en
• ISSN: 1678-7064

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.