Published December 31, 2015
| Version v1
Journal article
Long-range corrected density functional theory with linearly-scaled HF exchange
Creators
- 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
- DOI
- 10.1063/1.4938870;
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
- (c) 2015 AIP Publishing LLC