TY - JOUR
T1 - Relativistic density functional theory with picture-change corrected electron density based on infinite-order Douglas-Kroll-Hess method
AU - Oyama, Takuro
AU - Ikabata, Yasuhiro
AU - Seino, Junji
AU - Nakai, Hiromi
N1 - Funding Information:
Some of the present calculations were performed at the Research Center for Computational Science (RCCS), Okazaki Research Facilities, Institutes of Natural Sciences (NINS). This study was supported in part by the Core Research for Evolutional Science and Technology (CREST) Program, “Theoretical Design of Materials with Innovative Functions Based on Relativistic Electronic Theory” of the Japan Science and Technology Agency (JST) and the program “Elements Strategy Initiative to Form Core Research Center” of the Ministry of Education, Culture, Sports, Science and Technology (MEXT).
Publisher Copyright:
© 2017 Elsevier B.V.
PY - 2017
Y1 - 2017
N2 - This Letter proposes a density functional treatment based on the two-component relativistic scheme at the infinite-order Douglas-Kroll-Hess (IODKH) level. The exchange-correlation energy and potential are calculated using the electron density based on the picture-change corrected density operator transformed by the IODKH method. Numerical assessments indicated that the picture-change uncorrected density functional terms generate significant errors, on the order of hartree for heavy atoms. The present scheme was found to reproduce the energetics in the four-component treatment with high accuracy.
AB - This Letter proposes a density functional treatment based on the two-component relativistic scheme at the infinite-order Douglas-Kroll-Hess (IODKH) level. The exchange-correlation energy and potential are calculated using the electron density based on the picture-change corrected density operator transformed by the IODKH method. Numerical assessments indicated that the picture-change uncorrected density functional terms generate significant errors, on the order of hartree for heavy atoms. The present scheme was found to reproduce the energetics in the four-component treatment with high accuracy.
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U2 - 10.1016/j.cplett.2017.05.023
DO - 10.1016/j.cplett.2017.05.023
M3 - Article
AN - SCOPUS:85019451582
SN - 0009-2614
VL - 680
SP - 37
EP - 43
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -