title: Numerical calculation of integrals in the density functional theory in the electron gas approximation using CUDA technology
metadata.name: dc.contributor.author
metadata.value: Sokurov, Aslan A.
metadata.lang: -
metadata.name: dc.date.accessioned
metadata.value: 2024-11-22T17:01:51Z
metadata.lang: -
metadata.name: dc.date.available
metadata.value: 2024-11-22T17:01:51Z
metadata.lang: -
metadata.name: dc.date.issued
metadata.value: 2024-09
metadata.lang: -
metadata.name: dc.identifier.citation
metadata.value: Sokurov A. A. Numerical calculation of integrals in the density functional theory in the electron gas approximation using CUDA technology. Vestnik of Saint Petersburg University. Applied Mathematics. Computer Science. Control Processes, 2024, vol. 20, iss. 3, pp. 335–349. https://doi.org/10.21638/spbu10.2024.303 (In Russian)
metadata.lang: en_GB
metadata.name: dc.identifier.other
metadata.value: https://doi.org/10.21638/spbu10.2024.303
metadata.lang: -
metadata.name: dc.identifier.uri
metadata.value: http://hdl.handle.net/11701/47980
metadata.lang: -
metadata.name: dc.description.abstract
metadata.value: The expression for the potential energy of interaction of two neutral atoms in the absence of
  a chemical bond consists of the sum of multiple and improper integrals. Due to the cumbersome
  nature of the functions, finding these integrals in explicit form is not possible. Software
  systems widely used in practice based on standard methods of computational mathematics
  are also not capable of providing satisfactory accuracy in their numerical calculations in
  a short time. In quantum chemistry and computational physics, the above greatly limits approaches
  to modeling the properties and structures of atomic/molecular systems. You have
  to rely on Monte-Carlo integration methods or formulas of the Gauss—Laguerre type, which
  are not so effective in terms of accuracy. In this article, in relation to this problem, we propose
  a method for transferring Newton—Cotes quadrature formulas to the architecture of
  graphic processors. The features of such a transfer are discussed in detail, designed to eliminate
  bottlenecks and maximize the performance of the corresponding calculation programs.
  The platform for massively parallel computing is CUDA technology from NVIDIA. Testing
  has shown that in typical tasks, the efficiency of programs for GPUs based on parallel analogues
  is on average an order of magnitude higher than classical ones. Within the framework
  of the proposed approach, it was possible to calculate interatomic interaction potentials in
  a wide range of changes in distances between atoms with high accuracy and in an acceptable
  computer time, as well as determine the equilibrium interaction parameters. the results obtained
  are in good agreement with the data known from the literature.
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 20; Issue 3
metadata.lang: -
metadata.name: dc.subject
metadata.value: parallel programming
metadata.lang: en_GB
metadata.name: dc.subject
metadata.value: numerical integration
metadata.lang: en_GB
metadata.name: dc.subject
metadata.value: CUDA technology
metadata.lang: en_GB
metadata.name: dc.subject
metadata.value: GPGPU
metadata.lang: en_GB
metadata.name: dc.subject
metadata.value: density functional theory
metadata.lang: en_GB
metadata.name: dc.title
metadata.value: Numerical calculation of integrals in the density functional theory in the electron gas approximation using CUDA technology
metadata.lang: en_GB
metadata.name: dc.type
metadata.value: Article
metadata.lang: en_GB
resources.filename: vestnik_spbu10_2024_335.pdf
resources.url: https://dspace.spbu.ru/bitstream/11701/47980/1/vestnik_spbu10_2024_335.pdf
resources.format: Adobe PDF
resources.size: 680,83 kB