摘要
对适用于含重元素体系的高精度相对论密度泛函计算方法作简要的评述.结合本实验室的研究工作,重点介绍严格处理相对论效应的四分量相对论密度泛函计算方法和近似处理相对论效应的两分量和标量相对论密度泛函计算方法,包括零级规则展开近似(ZORA)方法及其改进和排除奇点的近似展开(SEAX)方法,以及适合处理局部包含重元素大体系的接合两分量-标量相对论(或非相对论)计算方法.
The relativistic density functional computational methods applicable to the calculation of systems containing heavy elements with high accuracy are simply reviewed.In con nection with the researches carried out in our laboratory,the description i s concentrated on the high accurate f our-component relativistic densit y func-tional methods with relativistic effects taken into account strictly,a nd the two-component or scalar relativistic density functional methods with relativistic effects considered appro ximately,involving the zero-order regular approximation(ZORA)method and its improved variants,th e singularity excluded approximate expansion(SEAX)method,and the jointed two componen t-scalar relativistic(or non-relativistic)approach applicable to the calculations of large systems lo cally containing heavy elements.
出处
《物理化学学报》
SCIE
CAS
CSCD
北大核心
2004年第F08期966-973,共8页
Acta Physico-Chimica Sinica
基金
国家自然科学基金重点项目(20333020)资助~~
关键词
密度泛函理论
高精度计算
相对论效应
重元素
Density functional theory,Calcula tions with high accuracy,Relativis tic effects,Heavy elements
