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Water molecule by the self-consistent atomic deformation method

Publication ,  Journal Article
Ossowski, MM; Boyer, LL; Mehl, MJ; Pederson, MR
Published in: Physical Review B - Condensed Matter and Materials Physics
December 11, 2003

We present a density functional method which expresses the charge density of a system of atoms as a sum over localized atomiclike densities derived from potentials defined variationally from the total energy expression, which includes contributions from overlapping densities. An approach for systematically increasing the variational freedom of the atomiclike densities is introduced and tested for the water molecule. For the water molecule our method results in complete charge transfer for sufficiently small bond lengths and reverses the charge transfer at large bond lengths. In case of complete charge transfer the overlap contributions are zero, allowing a direct comparison with the traditional Kohn–Sham approach. © 2003 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

December 11, 2003

Volume

68

Issue

24

Related Subject Headings

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

Citation

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Ossowski, M. M., Boyer, L. L., Mehl, M. J., & Pederson, M. R. (2003). Water molecule by the self-consistent atomic deformation method. Physical Review B - Condensed Matter and Materials Physics, 68(24). https://doi.org/10.1103/PhysRevB.68.245107
Ossowski, M. M., L. L. Boyer, M. J. Mehl, and M. R. Pederson. “Water molecule by the self-consistent atomic deformation method.” Physical Review B - Condensed Matter and Materials Physics 68, no. 24 (December 11, 2003). https://doi.org/10.1103/PhysRevB.68.245107.
Ossowski MM, Boyer LL, Mehl MJ, Pederson MR. Water molecule by the self-consistent atomic deformation method. Physical Review B - Condensed Matter and Materials Physics. 2003 Dec 11;68(24).
Ossowski, M. M., et al. “Water molecule by the self-consistent atomic deformation method.” Physical Review B - Condensed Matter and Materials Physics, vol. 68, no. 24, Dec. 2003. Scopus, doi:10.1103/PhysRevB.68.245107.
Ossowski MM, Boyer LL, Mehl MJ, Pederson MR. Water molecule by the self-consistent atomic deformation method. Physical Review B - Condensed Matter and Materials Physics. 2003 Dec 11;68(24).

Published In

Physical Review B - Condensed Matter and Materials Physics

DOI

EISSN

1550-235X

ISSN

1098-0121

Publication Date

December 11, 2003

Volume

68

Issue

24

Related Subject Headings

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