Structural and Electronic Properties of Polyacetylene and Polyyne from Hybrid and Coulomb-Attenuated Density Functionals-Reference-Cited by-同舟云学术

Structural and Electronic Properties of Polyacetylene and Polyyne from Hybrid and Coulomb-Attenuated Density Functionals

Published:2007-10-27 Issue:46 Volume:111 Page:11930-11935
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Peach Michael J. G.¹,Tellgren Erik I.¹,Sałek Paweł¹,Helgaker Trygve¹,Tozer David J.¹

Affiliation:

1. Department of Chemistry, University of Durham, South Road, Durham DH1 3LE, U.K., Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Oslo, PO Box 1033, Blindern, N-0315 Oslo, Norway, and Laboratory of Theoretical Chemistry, AlbaNova University Center, Royal Institute of Technology, S-10691 Stockholm, Sweden

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp0754839

Reference65 articles.

1. Inhomogeneous Electron Gas

2. Self-Consistent Equations Including Exchange and Correlation Effects

3. A long-range correction scheme for generalized-gradient-approximation exchange functionals

4. Hybrid functional with separated range

5. Importance of short-range versus long-range Hartree-Fock exchange for the performance of hybrid density functionals

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