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

Journal Article · Thu Dec 31 00:00:00 EST 2015 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.4938870· OSTI ID:22499168

Song, Jong-Won; Hirao, Kimihiko ^[1]

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1. Computational Chemistry Unit, RIKEN Advanced Institute for Computational Science, 7-1-26, Minatojima-minami-machi, Chuo-ku, Kobe, Hyogo, 650-0047 (Japan)

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.

• OSTI ID: 22499168
• Journal Information: AIP Conference Proceedings, Vol. 1702, 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); ISSN 0094-243X
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
74 ATOMIC AND MOLECULAR PHYSICS
DENSITY FUNCTIONAL METHOD
HARTREE-FOCK METHOD
INTEGRALS
SCALING
SOLIDS