Interaction energies of monosubstituted benzene dimers via nonlocal density functional theory

Simple item page
dc.creatorThonhauser, T.
dc.creatorPuzder, Aaron
dc.creatorLangreth, David C.
dc.date2005-09-15
dc.date.accessioned2026-07-07T06:28:09Z
dc.date.available2026-07-07T06:28:09Z
dc.descriptionWe present density-functional calculations for the interaction energy of monosubstituted benzene dimers. Our approach utilizes a recently developed fully nonlocal correlation energy functional, which has been applied to the pure benzene dimer and several other systems with promising results. The interaction energy as a function of monomer distance was calculated for four different substituents in a sandwich and two T-shaped configurations. In addition, we considered two methods for dealing with exchange, namely using the revPBE generalized gradient functional as well as full Hartree-Fock. Our results are compared with other methods, such as Moller-Plesset and coupled-cluster calculations, thereby establishing the usefulness of our approach. Since our density-functional based method is considerably faster than other standard methods, it provides a computational inexpensive alternative, which is of particular interest for larger systems where standard calculations are too expensive or infeasible.
dc.descriptionsubmitted to J. Chem. Phys
dc.identifierhttps://arxiv.org/abs/cond-mat/0509426
dc.identifierhttp://arxiv.org/abs/cond-mat/0509426
dc.identifierJ. Chem. Phys. 124, 164106 (2006).
dc.identifierdoi:10.1063/1.2189230
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/97635
dc.subjectMaterials Science
dc.subjectSoft Condensed Matter
dc.titleInteraction energies of monosubstituted benzene dimers via nonlocal density functional theory
dc.typetext

Files

Collections

arXiv