Solving the Schrödinger equation using fundamental numerical procedures

Quimica nova

Custodio, Rogério¹  Creatto, Eduardo José¹  Custodio, Maurício Ramalho¹ 

[1] Universidade Estadual de Campinas, Campinas, Brasil

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 ofthe variational principle, expectation value and Quantum Monte Carlo methodis used to solve the Schrödinger equation for some simple systems. Theresults are accurate and the simplicity of this version of the Variational QuantumMonte Carlo method provides a powerful tool to teach alternative proceduresand fundamental concepts in quantum chemistry courses. Some numerical proceduresare described in order to control accuracy and computational efficiency. Themethod was applied to the ground state energies and a first attempt to obtainexcited states is described.

【 授权许可】

CC BY