Testing the combination of Hartree-Fock exchange and Wilson-Levy correlation for weakly bonded extended systems

Civalleri, B., Middlemiss, D., Orlando, R., Wilson, C. and Ugliengo, P. (2008) Testing the combination of Hartree-Fock exchange and Wilson-Levy correlation for weakly bonded extended systems. Chemical Physics Letters, 451(4-6), pp. 287-292. (doi: 10.1016/j.cplett.2007.11.095)

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Abstract

The Wilson-Levy correlation functional is combined with the exact Hartree-Fock exchange in both a posteriori and self-consistent schemes, and applied to a set of weakly bonded extended systems. Crystals of Ne, Ar, C6H6 and graphite, and infinite chains of HF and HCl were selected as a set of representative test cases spanning a range of interaction strengths and types. Results are compared with those obtained from the PBE and PBE0 functionals. This study confirms the good performance of the WL functional, although we conclude that the long-range weak interactions are not properly described in some cases.

Item Type:Articles
Status:Published
Refereed:Yes
Glasgow Author(s) Enlighten ID:Wilson, Professor Charles and Middlemiss, Dr Derek
Authors: Civalleri, B., Middlemiss, D., Orlando, R., Wilson, C., and Ugliengo, P.
Subjects:Q Science > QD Chemistry
Q Science > QC Physics
College/School:College of Science and Engineering > School of Chemistry
Journal Name:Chemical Physics Letters
Journal Abbr.:Chem Phys Letters
ISSN:0009-2614
ISSN (Online):1873-4448

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Project CodeAward NoProject NamePrincipal InvestigatorFunder's NameFunder RefLead Dept
372601A scalable mosaic array for ultrasonic imagingDavid CummingEngineering & Physical Sciences Research Council (EPSRC)GR/T19803/01Electronic and Nanoscale Engineering