Picture-change correction in relativistic density functional theory

Yasuhiro Ikabata, Hiromi Nakai*

*Corresponding author for this work

Research output: Contribution to journalReview articlepeer-review

Abstract

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

Original languageEnglish
Pages (from-to)15458-15474
Number of pages17
JournalPhysical Chemistry Chemical Physics
Volume23
Issue number29
DOIs
Publication statusPublished - 2021 Aug 7

ASJC Scopus subject areas

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

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