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Long-range correction for density functional theory

Published:2014-07 Issue:4 Volume:4 Page:375-390
ISSN:1759-0876
Container-title:Wiley Interdisciplinary Reviews: Computational Molecular Science
language:en
Short-container-title:WIREs Comput Mol Sci

Author:

Tsuneda Takao¹,Hirao Kimihiko²

Affiliation:

1. Fuel Cell Nanomaterials Center; University of Yamanashi; Kofu Japan

2. Computational Chemistry Unit; RIKEN Advanced Institute for Computational Science; Kobe Hyogo Japan

Funder

Japanese Ministry of Education, Culture, Sports, Science and Technology

Publisher

Wiley

Subject

Materials Chemistry,Computational Mathematics,Physical and Theoretical Chemistry,Computer Science Applications,Biochemistry

Reference80 articles.

1. A long-range correction scheme for generalized-gradient-approximation exchange functionals;Iikura;J Chem Phys,2001

2. Note on exchange phenomena in the Thomas atom;Dirac;Camb Phil Soc,1930

3. On degeneracy, near-degeneracy and density functional theory

4. Long-range corrected density functional calculations of chemical reactions: Redetermination of parameter;Song;J Chem Phys,2007

5. A new hybrid exchange-correlation functional using the Coulomb-attenuating method (CAM-B3LYP);Yanai;Chem Phys Lett,2004

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