Picture-change correction in relativistic density functional theory

Yasuhiro Ikabata, Hiromi Nakai*

*この研究の対応する著者

研究成果: Review article査読

抄録

Relativistic quantum chemical calculations are performed based on one of two physical pictures, namely the Dirac picture and the Schrödinger picture. With regard to the latter, the so-called picture-change effect (PCE) and picture-change correction (PCC) have been studied. The PCE, which is the change in the expectation value associated with the transformation, is not commonly a minor effect. The electron density, which is given by the expectation value of the density operator, is a fundamental variable in relativistic density functional theory (RDFT). Thus, performing the PCC in RDFT calculations is essential not only in terms of numerical agreement with the Dirac picture, but also from the viewpoint of fundamental theory. This paper explains theories and numerical studies of PCE and PCC in RDFT after overviewing those in properties, which involves the authors' works on the development of RDFT in the Schrödinger picture and relativistic exchange-correlation functionals based on picture-change-corrected variables. This journal is

本文言語English
ページ(範囲)15458-15474
ページ数17
ジャーナルPhysical Chemistry Chemical Physics
23
29
DOI
出版ステータスPublished - 2021 8 7

ASJC Scopus subject areas

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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