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.
出处
《分子科学学报》
CAS
CSCD
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)
