Van der Waals density functional from multipole dispersion interactions

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...

ver descrição completa

Na minha lista:
Detalhes bibliográficos
Autor principal: Lima, Neemias Alves de
Formato: article
Idioma:English
Publicado em: AIP Publishing
Assuntos:
Van der Waals density
Endereço do item:https://repositorio.ufrn.br/handle/123456789/31010
Tags: Adicionar Tag
Sem tags, seja o primeiro a adicionar uma tag!
id ri-123456789-31010
record_format dspace
spelling ri-123456789-310102020-12-20T07:59:42Z Van der Waals density functional from multipole dispersion interactions Lima, Neemias Alves de Van der Waals density 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 2020-12-15T21:19:23Z 2020-12-15T21:19:23Z 2010-01-06 article 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. 0021-9606 1089-7690 https://repositorio.ufrn.br/handle/123456789/31010 10.1063/1.3282265 en Attribution 3.0 Brazil http://creativecommons.org/licenses/by/3.0/br/ application/pdf AIP Publishing
institution Repositório Institucional
collection RI - UFRN
language English
topic Van der Waals density
spellingShingle Van der Waals density
Lima, Neemias Alves de
Van der Waals density functional from multipole dispersion interactions
description 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
format article
author Lima, Neemias Alves de
author_facet Lima, Neemias Alves de
author_sort Lima, Neemias Alves de
title Van der Waals density functional from multipole dispersion interactions
title_short Van der Waals density functional from multipole dispersion interactions
title_full Van der Waals density functional from multipole dispersion interactions
title_fullStr Van der Waals density functional from multipole dispersion interactions
title_full_unstemmed Van der Waals density functional from multipole dispersion interactions
title_sort van der waals density functional from multipole dispersion interactions
publisher AIP Publishing
publishDate 2020
url https://repositorio.ufrn.br/handle/123456789/31010
work_keys_str_mv AT limaneemiasalvesde vanderwaalsdensityfunctionalfrommultipoledispersioninteractions
_version_ 1773964611884679168

Registros relacionados