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Hybrid functionals for large periodic systems in an all-electron, numeric atom-centered basis framework

Publication ,  Journal Article
Levchenko, SV; Ren, X; Wieferink, J; Johanni, R; Rinke, P; Blum, V; Scheffler, M
Published in: Computer Physics Communications
July 1, 2015

We describe a framework to evaluate the Hartree-Fock exchange operator for periodic electronic-structure calculations based on general, localized atom-centered basis functions. The functionality is demonstrated by hybrid-functional calculations of properties for several semiconductors. In our implementation of the Fock operator, the Coulomb potential is treated either in reciprocal space or in real space, where the sparsity of the density matrix can be exploited for computational efficiency. Computational aspects, such as the rigorous avoidance of on-the-fly disk storage, and a load-balanced parallel implementation, are also discussed. We demonstrate linear scaling of our implementation with system size by calculating the electronic structure of a bulk semiconductor (GaAs) with up to 1,024 atoms per unit cell without compromising the accuracy.

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Published In

Computer Physics Communications

DOI

ISSN

0010-4655

Publication Date

July 1, 2015

Volume

192

Start / End Page

60 / 69

Related Subject Headings

  • Nuclear & Particles Physics
  • 51 Physical sciences
  • 49 Mathematical sciences
  • 46 Information and computing sciences
  • 08 Information and Computing Sciences
  • 02 Physical Sciences
  • 01 Mathematical Sciences
 

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Levchenko, S. V., Ren, X., Wieferink, J., Johanni, R., Rinke, P., Blum, V., & Scheffler, M. (2015). Hybrid functionals for large periodic systems in an all-electron, numeric atom-centered basis framework. Computer Physics Communications, 192, 60–69. https://doi.org/10.1016/j.cpc.2015.02.021
Levchenko, S. V., X. Ren, J. Wieferink, R. Johanni, P. Rinke, V. Blum, and M. Scheffler. “Hybrid functionals for large periodic systems in an all-electron, numeric atom-centered basis framework.” Computer Physics Communications 192 (July 1, 2015): 60–69. https://doi.org/10.1016/j.cpc.2015.02.021.
Levchenko SV, Ren X, Wieferink J, Johanni R, Rinke P, Blum V, et al. Hybrid functionals for large periodic systems in an all-electron, numeric atom-centered basis framework. Computer Physics Communications. 2015 Jul 1;192:60–9.
Levchenko, S. V., et al. “Hybrid functionals for large periodic systems in an all-electron, numeric atom-centered basis framework.” Computer Physics Communications, vol. 192, July 2015, pp. 60–69. Scopus, doi:10.1016/j.cpc.2015.02.021.
Levchenko SV, Ren X, Wieferink J, Johanni R, Rinke P, Blum V, Scheffler M. Hybrid functionals for large periodic systems in an all-electron, numeric atom-centered basis framework. Computer Physics Communications. 2015 Jul 1;192:60–69.
Journal cover image

Published In

Computer Physics Communications

DOI

ISSN

0010-4655

Publication Date

July 1, 2015

Volume

192

Start / End Page

60 / 69

Related Subject Headings

  • Nuclear & Particles Physics
  • 51 Physical sciences
  • 49 Mathematical sciences
  • 46 Information and computing sciences
  • 08 Information and Computing Sciences
  • 02 Physical Sciences
  • 01 Mathematical Sciences