Picture-change correction in relativistic density functional theory

文献情報

出版日 2021-07-12

DOI 10.1039/D1CP01773J

インパクトファクター 3.676

著者

Yasuhiro Ikabata

原文を見る

要旨

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.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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