Van der Waals density functional from multipole dispersion interactions

Lima, Neemias Alves de

Van der Waals density functional from multipole dispersion interactions

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dc.contributor.author	Lima, Neemias Alves de
dc.date.accessioned	2020-12-15T21:19:23Z
dc.date.available	2020-12-15T21:19:23Z
dc.date.issued	2010-01-06
dc.description.resumo	We present a van der Waals density functional from high order multipole dispersion interactions between pairs of atoms. Calculated C2m≤16 dispersion coefficients for dimers involving alkali, alkaline-earth, and noble gas atoms show mean absolute deviations in the range of 2%–6% from highly accurate calculations. This successful test indicates that this approach can yield efficient algorithms for calculation of van der Waals forces. The author is very grateful to Marilia Junqueira Caldas for helpful discussions. This work was supported by the Brazilian agencies CNPq, INEO/INCT-MCT, and FAPESP	pt_BR
dc.identifier.citation	LIMA, Neemias Alves de. Van der Waals density functional from multipole dispersion interactions. The Journal of Chemical Physics, [S.L.], v. 132, n. 1, p. 014110-014110, 7 jan. 2010. Disponível em: https://aip.scitation.org/doi/10.1063/1.3282265. Acesso em: 22 out. 2020. http://dx.doi.org/10.1063/1.3282265.	pt_BR
dc.identifier.doi	10.1063/1.3282265
dc.identifier.issn	0021-9606
dc.identifier.issn	1089-7690
dc.identifier.uri	https://repositorio.ufrn.br/handle/123456789/31010
dc.language	en	pt_BR
dc.publisher	AIP Publishing	pt_BR
dc.rights	Attribution 3.0 Brazil	*
dc.rights.uri	http://creativecommons.org/licenses/by/3.0/br/	*
dc.subject	Van der Waals density	pt_BR
dc.title	Van der Waals density functional from multipole dispersion interactions	pt_BR
dc.type	article	pt_BR