Relativistic density functional theory with picture-change corrected electron density based on infinite-order Douglas-Kroll-Hess method

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Abstract

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.

Original languageEnglish
Pages (from-to)37-43
Number of pages7
JournalChemical Physics Letters
Volume680
DOIs
Publication statusPublished - 2017 Jul 16

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Density functional theory
Carrier concentration
density functional theory
Atoms
operators
atoms
energy

ASJC Scopus subject areas

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

Cite this

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title = "Relativistic density functional theory with picture-change corrected electron density based on infinite-order Douglas-Kroll-Hess method",
abstract = "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.",
author = "Takuro Oyama and Yasuhiro Ikabata and Junji Seino and Hiromi Nakai",
year = "2017",
month = "7",
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doi = "10.1016/j.cplett.2017.05.023",
language = "English",
volume = "680",
pages = "37--43",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier",

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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

PY - 2017/7/16

Y1 - 2017/7/16

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

VL - 680

SP - 37

EP - 43

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

ER -