Search

Your search keyword '"Vrubel, Ivan"' showing total 1 results
Start Over Author "Vrubel, Ivan" Topic electric potential
1 results on '"Vrubel, Ivan"'

1. The model of the fullerene C60 and its ions C60+, C60− pseudopotentials for molecular dynamics purposes.

Author

Agapev, Kirill B., Vrubel, Ivan I., Polozkov, Roman G., and Ivanov, Vadim K.

Subjects
*PSEUDOPOTENTIAL method, *ELECTRIC potential, *MOLECULAR dynamics, *AB initio quantum chemistry methods, *DENSITY functional theory
Abstract

Abstract: The model pseudopotentials of C60−, C60 and C60+ have been constructed on the base of the total electrostatic potentials obtained as a result of ab initio-based calculations. The radial distance dependence of the pseudopotential is obtained by averaging with respect to the spherical angles of the total electrostatic potential. The role of the electronic correlations is investigated by comparison results of using of the different exchange-correlation functional within the density functional theory. All pseudopotentials are fitted by the fine approximation functions and can be applied for molecular dynamics tasks. Graphical abstract: [ABSTRACT FROM AUTHOR]

Published
2018
Full Text
View/download PDF

Catalog

Books, media, physical & digital resources
See catalog results