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Self-consistent atomic deformation method for application of density functional theory

Publication ,  Journal Article
Boyer, LL; Stokes, HT; Ossowski, MM; Mehl, MJ
Published in: Physical Review B - Condensed Matter and Materials Physics
July 29, 2008

We describe a computational method based on density functional theory in which the total electronic density is expressed as a sum over "atomic" densities or densities localized at atomic sites. The atomic densities are determined self-consistently from a variational treatment of the total energy, which includes terms to account for kinetic energy due to the overlapping densities from separate atomic sites. We call this method self-consistent atomic deformation. The self-consistent procedure involves formulation and calculation of a potential for each atomic site, solving a one-electron Schrödinger's equation for each site and using these self-consistent potentials and densities to compute total energy and forces. The associated numerical methods employed are described in detail and illustrated for selected examples. © 2008 The American Physical Society.

Duke Scholars

Published In

Physical Review B - Condensed Matter and Materials Physics

DOI

EISSN

1550-235X

ISSN

1098-0121

Publication Date

July 29, 2008

Volume

78

Issue

4

Related Subject Headings

  • Fluids & Plasmas
  • 09 Engineering
  • 03 Chemical Sciences
  • 02 Physical Sciences
 

Citation

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Boyer, L. L., Stokes, H. T., Ossowski, M. M., & Mehl, M. J. (2008). Self-consistent atomic deformation method for application of density functional theory. Physical Review B - Condensed Matter and Materials Physics, 78(4). https://doi.org/10.1103/PhysRevB.78.045121
Boyer, L. L., H. T. Stokes, M. M. Ossowski, and M. J. Mehl. “Self-consistent atomic deformation method for application of density functional theory.” Physical Review B - Condensed Matter and Materials Physics 78, no. 4 (July 29, 2008). https://doi.org/10.1103/PhysRevB.78.045121.
Boyer LL, Stokes HT, Ossowski MM, Mehl MJ. Self-consistent atomic deformation method for application of density functional theory. Physical Review B - Condensed Matter and Materials Physics. 2008 Jul 29;78(4).
Boyer, L. L., et al. “Self-consistent atomic deformation method for application of density functional theory.” Physical Review B - Condensed Matter and Materials Physics, vol. 78, no. 4, July 2008. Scopus, doi:10.1103/PhysRevB.78.045121.
Boyer LL, Stokes HT, Ossowski MM, Mehl MJ. Self-consistent atomic deformation method for application of density functional theory. Physical Review B - Condensed Matter and Materials Physics. 2008 Jul 29;78(4).

Published In

Physical Review B - Condensed Matter and Materials Physics

DOI

EISSN

1550-235X

ISSN

1098-0121

Publication Date

July 29, 2008

Volume

78

Issue

4

Related Subject Headings

  • Fluids & Plasmas
  • 09 Engineering
  • 03 Chemical Sciences
  • 02 Physical Sciences