Published December 31, 2015 | Version v1
Journal article

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

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

Description

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

Additional details

Identifiers

Publishing Information

Journal Title
AIP Conference Proceedings
Journal Volume
1702
Journal Issue
1
Journal Page Range
p. 090062-090062.3
ISSN
0094-243X
CODEN
APCPCS

Conference

Title
International conference of computational methods in sciences and engineering 2015
Acronym
ICCMSE 2015
Dates
20-23 Mar 2015
Place
Athens (Greece)

INIS

Country of Publication
United States
Country of Input or Organization
International Atomic Energy Agency (IAEA)
INIS RN
47069508
Subject category
S71: CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; S74: ATOMIC AND MOLECULAR PHYSICS;
Resource subtype / Literary indicator
Conference
Descriptors DEI
DENSITY FUNCTIONAL METHOD; HARTREE-FOCK METHOD; INTEGRALS; SCALING; SOLIDS
Descriptors DEC
APPROXIMATIONS; CALCULATION METHODS; VARIATIONAL METHODS

Optional Information

Notes
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