Necessity of including the negative energy space in four-component relativistic calculations for accurate solutions

Hiroshi Tatewaki, Yoshihiro Watanabe

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

We discuss the four-component relativistic total energies (TEs) and correlation energies (CEs) with and without the no virtual pair approximation (NVPA). The system considered is the He isoelectronic sequence from 2He to 116Uuh114+. It is shown that the full configuration interaction TEs and CEs with the NVPA depend on the methods used to generate atomic orbitals (AOs); without the NVPA the values are independent of how the AOs are generated. This result shows the importance of contributions from the Dirac sea where the electrons kinetic energies are negative.

Original languageEnglish
Pages (from-to)58-63
Number of pages6
JournalChemical Physics
Volume389
Issue number1-3
DOIs
Publication statusPublished - Nov 7 2011

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry
  • Physics and Astronomy(all)

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