Resolvendo a equação de Schrödinger utilizando procedimentos numéricos fundamentais

Química Nova

Rogério Custodio¹  Maurício Ramalho Custodio¹  Eduardo José Creatto¹ 

[1] ,Universidade Estadual de Campinas Instituto de Química Campinas São Paulo ,Brasil

关键词: Variational Monte Carlo;    expectation value;    fundamental and excited states;   

DOI  :  10.1590/S0100-40422012001000032

来源: SciELO

【 摘 要 】

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.

【 授权许可】

CC BY-NC   
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