应用Monte Carlo方法计算He原子包含电子相关作用的基态能量  

Calculation of the ground state energy including electron correlations using Monte Carlo simulation

作　　者：张勤[1,2] 牛筱春[1] 谢茹胜[1] 郑元庆[1] 

机构地区：[1]福建师范大学化学与材料学院,福建福州350007 [2]福建广播电视大学三明分校,福建三明365000

出　　处：《分子科学学报》2008年第5期368-370,共3页Journal of Molecular Science

基　　金：国家自然科学基金资助项目(20471015)

摘　　要：应用Monte Carlo方法计算He原子包含电子相关波函数的基态能量,获得了与精确值非常接近的结果.实践表明,应用Monte Carlo方法有可能在多电子体系中直接采用包含任意2个电子间距离rij的函数作为变分函数来考虑电子相关作用.It is one of the most important projects of quantum chemistry calculation to study the electron＇s interaction. It is one of the most activearch areas currently as well. Monte Carlo method was applied to calculate the ground state energy of the He atom that is included in the wave function. The calculated results are close to the accurate values. It is indicated that Monte Carlo method could be a possible way to study the interactions of the electrons by of the variational function with Ty in the multi-electron system.Here Ty the distance between any two electrons.

关 键 词：MONTE CARLO方法 量子化学计算方法 电子相关作用 

分 类 号：O641[理学—物理化学]