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 - 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 -