Solving the Schrödinger equation using fundamental numerical procedures

Química Nova

Custodio, Rogério¹  Creatto, Eduardo José¹  Universidade Estadual de Campinas, Campinas, Brasil¹  Custodio, Maurício Ramalho¹ 

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

DOI  :  10.1590/S0100-40422012001000032

学科分类：化学（综合）

来源: Sociedade Brasileira de Quimica

【 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】

Unknown