title: The dependence of calculation results on the density functional theory from the means of presenting the wave function
metadata.name: dc.contributor.author
metadata.value: Vasiliev, Alexander A.
metadata.lang: -
metadata.name: dc.contributor.author
metadata.value: Bedrina, Marina E.
metadata.lang: -
metadata.name: dc.contributor.author
metadata.value: Andreeva, Tatiana A.
metadata.lang: -
metadata.name: dc.date.accessioned
metadata.value: 2018-04-05T09:09:37Z
metadata.lang: -
metadata.name: dc.date.available
metadata.value: 2018-04-05T09:09:37Z
metadata.lang: -
metadata.name: dc.date.issued
metadata.value: 2018-03
metadata.lang: -
metadata.name: dc.identifier.citation
metadata.value: Vasiliev A. A., Bedrina M. E., Andreeva T. A. The dependence of calculation results on the density functional theory from the means of presenting the wave function. Vestnik of Saint Petersburg University. Applied Mathematics. Computer Science. Control Processes, 2018, vol. 14, iss. 1, pp. 51–58.
metadata.lang: en_GB
metadata.name: dc.identifier.other
metadata.value: 10.21638/11701/spbu10.2018.106
metadata.lang: -
metadata.name: dc.identifier.uri
metadata.value: http://hdl.handle.net/11701/9326
metadata.lang: -
metadata.name: dc.description.abstract
metadata.value: The influence of representation the wave function on the results of a computer simulation
  of filling fullerene molecules by hydrogen was considered. The calculations were carried out
  with the density functional method using the basis functions of the form 6-31G, 6-31G**,
  SDD and LanL.2DZ in the Gaussian09 software package. It is shown that the number of
  hydrogen molecules that can freely fit into the fullerene cavity increases when using bases
  with pseudopotential. The dependence of calculation results from the type of the exchangecorrelation
  potential in density functional theory is more significant than the dependence on
  the means of representing the wave function. Refs 14. Fig. 1. Tables 2.
metadata.lang: en_GB
metadata.name: dc.language.iso
metadata.value: ru
metadata.lang: en_GB
metadata.name: dc.publisher
metadata.value: St Petersburg State University
metadata.lang: en_GB
metadata.name: dc.relation.ispartofseries
metadata.value: Vestnik of St Petersburg University. Applied Mathematics. Computer Science. Control Processes;Volume 14; Issue 1
metadata.lang: -
metadata.name: dc.subject
metadata.value: density functional theory
metadata.lang: en_GB
metadata.name: dc.subject
metadata.value: basis functions
metadata.lang: en_GB
metadata.name: dc.subject
metadata.value: fullerene
metadata.lang: en_GB
metadata.name: dc.subject
metadata.value: hydrogen energy
metadata.lang: en_GB
metadata.name: dc.title
metadata.value: The dependence of calculation results on the density functional theory from the means of presenting the wave function
metadata.lang: en_GB
metadata.name: dc.type
metadata.value: Article
metadata.lang: en_GB
resources.filename: 06-Vasiliev.pdf
resources.url: https://dspace.spbu.ru/bitstream/11701/9326/1/06-Vasiliev.pdf
resources.format: Adobe PDF
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