大学化学2025，Vol.40Issue(3)：124-131,8.DOI:10.12461/PKU.DXHX202405145
一维量子体系的有限差分求解:(1)基本概念和无限深势阱
Finite Difference Solution of One-Dimensional Quantum Systems:(1)Fundamental Concepts and Infinite Square Well
摘要
Abstract
A Python-based teaching code has been developed to numerically verify fundamental quantum mechanical concepts,such as orthonormality,eigen spectrum,and uncertainty relations.This tool is applicable for teaching or conducting numerical experiments in structural chemistry courses for students majoring in Chemistry,Materials Science,and related fields.The techniques described can be extended to more complex one-dimensional systems,including harmonic and anharmonic oscillators,the radial wavefunctions of hydrogen-like atoms,and double or multiple potential wells,which are common problems in chemistry.Teaching practices in materials chemistry program at UPC have shown that most students can understand the material and independently implement computational codes,thereby deepening their comprehension of course content.关键词
一维量子体系/数值计算/有限差分Key words
One-dimensional quantum system/Numerical calculations/Finite-difference分类
社会科学引用本文复制引用
任浩,赵文,戴昉纳,郭文跃..一维量子体系的有限差分求解:(1)基本概念和无限深势阱[J].大学化学,2025,40(3):124-131,8.基金项目
国家自然科学基金(22473114) （22473114）
山东省自然科学基金(ZR2023MB034) （ZR2023MB034）
中国石油大学(华东)研究生课程建设项目课程思政示范课(UPCYKS-2024-05) （华东）
