TY - JOUR

T1 - Picture-change correction in relativistic density functional theory

AU - Ikabata, Yasuhiro

AU - Nakai, Hiromi

N1 - Funding Information:
We acknowledge Dr Junji Seino, Dr Toni M. Maier, Mr Masao Hayami, and Mr Takuro Oyama for the development of picture-change-corrected RDFT and related discussions. Author Y. I. received support from KAKENHI Grant Number JP18K14184 from the Japan Society for the Promotion of Science (JSPS).
Publisher Copyright:
© the Owner Societies.

PY - 2021/8/7

Y1 - 2021/8/7

N2 - 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

AB - 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

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U2 - 10.1039/d1cp01773j

DO - 10.1039/d1cp01773j

M3 - Review article

C2 - 34278401

AN - SCOPUS:85111653930

SN - 1463-9076

VL - 23

SP - 15458

EP - 15474

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

IS - 29

ER -