Making four- and two-component relativistic density functional methods fully equivalent based on the idea of "from atoms to molecule".

@article{Peng2007MakingFA,
  title={Making four- and two-component relativistic density functional methods fully equivalent based on the idea of "from atoms to molecule".},
  author={Daoling Peng and Wenjian Liu and Yunlong Xiao and Lan Cheng},
  journal={The Journal of chemical physics},
  year={2007},
  volume={127 10},
  pages={
          104106
        }
}
It is shown that four- and two-component relativistic Kohn-Sham methods of density functional theory can be made fully equivalent in all the aspects of simplicity, accuracy, and efficiency. In particular, this has been achieved based solely on physical arguments rather than on mathematical tricks. The central idea can be visualized as "from atoms to molecule," reflecting that the atomic information is employed to "synthesize" the molecular no-pair relativistic Hamiltonian. That is, the… CONTINUE READING
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