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dc.contributor.authorJohnson, Erin R.en_US
dc.contributor.authorBecke, Axel D.en_US
dc.contributor.authorSherrill, C. Daviden_US
dc.contributor.authorDiLabio, Gino A.en_US
dc.date.accessioned2013-05-10T20:19:50Z
dc.date.available2013-05-10T20:19:50Z
dc.date.issued2009-07
dc.identifier.citationJohnson, Erin R. and Becke, Axel D. and Sherrill, C. David and DiLabio, Gino A., "Oscillations in meta-generalized-gradient approximation potential energy surfaces for dispersion-bound complexes," Journal of Chemical Physics, 131, 3, (July 21 2009)en_US
dc.identifier.issn0021-9606
dc.identifier.urihttp://hdl.handle.net/1853/46917
dc.description© 2009 American Institute of Physics. The electronic version of this article is the complete one and can be found at: http://dx.doi.org/10.1063/1.3177061en_US
dc.descriptionDOI: 10.1063/1.3177061en_US
dc.description.abstractMeta-generalized-gradient approximations (meta-GGAs) in density-functional theory are exchange-correlation functionals whose integrands depend on local density, density gradient, and also the kinetic-energy density. It has been pointed out by Johnson et al. [Chem. Phys. Lett. 394, 334 (2004) ] that meta-GGA potential energy curves in dispersion-bound complexes are susceptible to spurious oscillations unless very large integration grids are used. This grid sensitivity originates from the saddle-point region of the density near the intermonomer midpoint. Various dimensionless ratios involving the kinetic-energy density, found in typical meta-GGAs, may be ill-behaved in this region. Grid sensitivity thus arises if the midpoint region is sampled by too sparse a grid. For most meta-GGAs, standard grids do not suffice. Care must be taken to avoid this problem when using, or constructing, meta-GGAs.en_US
dc.publisherGeorgia Institute of Technologyen_US
dc.subjectDensity functional theoryen_US
dc.subjectElectron correlationsen_US
dc.subjectExchange interactions (electron)en_US
dc.subjectMolecular momentsen_US
dc.subjectPotential energy surfacesen_US
dc.titleOscillations in meta-generalized-gradient approximation potential energy surfaces for dispersion-bound complexesen_US
dc.typeArticleen_US
dc.contributor.corporatenameGeorgia Institute of Technology. Center for Organic Photonics and Electronicsen_US
dc.contributor.corporatenameDuke University. Dept. of Chemistryen_US
dc.contributor.corporatenameDalhousie University. Dept. of Chemistryen_US
dc.contributor.corporatenameGeorgia Institute of Technology. School of Chemistry and Biochemistryen_US
dc.publisher.originalAmerican Institute of Physicsen_US
dc.identifier.doi10.1063/1.3177061


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