Acta Phys. -Chim. Sin. ›› 2004, Vol. 20 ›› Issue (08S): 966-973.doi: 10.3866/PKU.WHXB200408zk12

• Review • Previous Articles     Next Articles

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

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