Salient signature of van der Waals interactions
dc.contributor.author
dc.date.accessioned
2019-10-16T10:04:26Z
dc.date.available
2019-10-16T10:04:26Z
dc.date.issued
2017-11-13
dc.identifier.issn
1050-2947
dc.identifier.uri
dc.description.abstract
van der Waals interactions govern the physics of a plethora of molecular structures. It is well known that the leading term in the distance-based London expansion of the van der Waals energy for atomic and molecular dimers decays as 1/R6, where R is the dimer distance. Using perturbation theory, we find the leading term in the distance-based expansion of the intracule pair density at the interatomic distance. Our results unveil a universal 1/R3 decay, which is less prone to numerical errors than the 1/R6 dependency, and it is confirmed numerically in H2 and He2 molecules. This signature of van der Waals interactions can be directly used in the construction of approximate pair density and energy functionals including vdW corrections
dc.description.sponsorship
This research has been funded by Spanish MINECO/FEDER Project CTQ2014-52525-P and the Basque Country Consolidated Group Project No.IT588-13. M.V.N. and M.R.M. acknowledge the Spanish Ministry of Economy, Industry and Competitiveness
(MINECO) and the Spanish Ministry of Education, Culture and Sports for the doctoral grants BES-2015-072734 and FPU-2013/00176, respectively
dc.format.mimetype
application/pdf
dc.language.iso
eng
dc.publisher
American Physical Society
dc.relation
info:eu-repo/grantAgreement/MINECO//CTQ2014-52525-P/ES/FUNCIONALES DFT PARA EL CALCULO DE PROPIEDADES OPTICAS NO LINEALES/
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Versió postprint del document publicat a: https://doi.org/10.1103/PhysRevA.96.050501
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© Physical Review A, 2017, vol. 96, núm. 5, p. 050501(R)
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Articles publicats (D-Q)
dc.rights
Tots els drets reservats
dc.subject
dc.title
Salient signature of van der Waals interactions
dc.type
info:eu-repo/semantics/article
dc.rights.accessRights
info:eu-repo/semantics/openAccess
dc.date.embargoEndDate
info:eu-repo/date/embargoEnd/2018-11-13
dc.type.version
info:eu-repo/semantics/acceptedVersion
dc.identifier.doi
dc.identifier.idgrec
027628
dc.contributor.funder
dc.type.peerreviewed
peer-reviewed
dc.relation.ProjectAcronym
dc.identifier.eissn
1094-1622