物理化学学报 >> 2004, Vol. 20 >> Issue (08S): 966-973.doi: 10.3866/PKU.WHXB200408zk12

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高精度相对论密度泛函计算方法

王繁;黎乐民   

  1. 北京大学化学与分子工程学院,稀土材料化学及应用国家重点实验室,北京 100871
  • 收稿日期:2004-02-09 修回日期:2004-02-23 发布日期:2004-08-15
  • 通讯作者: 黎乐民 E-mail:lilm@pku.edu.cn

Relativistic Density Functional Computational Methods with High Accuracy

Wang Fan;Li Le-Min   

  1. State Key Laboratory of Rare Earth Materials Chemistry and Applications, College of Chemistry and Molecular Engineering, Peking University , Beijing 100871
  • Received:2004-02-09 Revised:2004-02-23 Published:2004-08-15
  • Contact: Li Le-Min E-mail:lilm@pku.edu.cn

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.

关键词: 密度泛函理论, 高精度计算, 相对论效应, 重元素

Abstract: The relativistic density functional computational methods applicable to the calculation of systems containing heavy elements with high accuracy are simply reviewed. In connection with the researches carried out in our laboratory, the description is concentrated on the high accurate four-component relativistic density functional methods with relativistic effects taken into account strictly, and the two-component or scalar relativistic density functional methods with relativistic effects considered approximately, involving the zero-order regular approximation (ZORA) method and its improved variants, the singularity excluded approximate expansion (SEAX) method, and the jointed two component-scalar relativistic (or non-relativistic) approach applicable to the calculations of large systems locally containing heavy elements.

Key words: Density functional theory, Calculations with high accuracy,  Relativistic effects, Heavy elements