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Title: Long-range corrected density functional theory with linearly-scaled HF exchange

Abstract

Long-range corrected density functional theory (LC-DFT) attracts many chemists’ attentions as a quantum chemical method to be applied to large molecular system and its property calculations. However, the expensive time cost to evaluate the long-range HF exchange is a big obstacle to be overcome to be applied to the large molecular systems and the solid state materials. Upon this problem, we propose a linear-scaling method of the HF exchange integration, in particular, for the LC-DFT hybrid functional.

Authors:
;  [1]
  1. Computational Chemistry Unit, RIKEN Advanced Institute for Computational Science, 7-1-26, Minatojima-minami-machi, Chuo-ku, Kobe, Hyogo, 650-0047 (Japan)
Publication Date:
OSTI Identifier:
22499168
Resource Type:
Journal Article
Journal Name:
AIP Conference Proceedings
Additional Journal Information:
Journal Volume: 1702; Journal Issue: 1; Conference: ICCMSE 2015: International conference of computational methods in sciences and engineering 2015, Athens (Greece), 20-23 Mar 2015; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0094-243X
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 74 ATOMIC AND MOLECULAR PHYSICS; DENSITY FUNCTIONAL METHOD; HARTREE-FOCK METHOD; INTEGRALS; SCALING; SOLIDS

Citation Formats

Song, Jong-Won, and Hirao, Kimihiko. Long-range corrected density functional theory with linearly-scaled HF exchange. United States: N. p., 2015. Web. doi:10.1063/1.4938870.
Song, Jong-Won, & Hirao, Kimihiko. Long-range corrected density functional theory with linearly-scaled HF exchange. United States. https://doi.org/10.1063/1.4938870
Song, Jong-Won, and Hirao, Kimihiko. 2015. "Long-range corrected density functional theory with linearly-scaled HF exchange". United States. https://doi.org/10.1063/1.4938870.
@article{osti_22499168,
title = {Long-range corrected density functional theory with linearly-scaled HF exchange},
author = {Song, Jong-Won and Hirao, Kimihiko},
abstractNote = {Long-range corrected density functional theory (LC-DFT) attracts many chemists’ attentions as a quantum chemical method to be applied to large molecular system and its property calculations. However, the expensive time cost to evaluate the long-range HF exchange is a big obstacle to be overcome to be applied to the large molecular systems and the solid state materials. Upon this problem, we propose a linear-scaling method of the HF exchange integration, in particular, for the LC-DFT hybrid functional.},
doi = {10.1063/1.4938870},
url = {https://www.osti.gov/biblio/22499168}, journal = {AIP Conference Proceedings},
issn = {0094-243X},
number = 1,
volume = 1702,
place = {United States},
year = {Thu Dec 31 00:00:00 EST 2015},
month = {Thu Dec 31 00:00:00 EST 2015}
}