Self-consistent atomic deformation method for application of density functional theory
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.
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- Fluids & Plasmas
- 09 Engineering
- 03 Chemical Sciences
- 02 Physical Sciences
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Published In
DOI
EISSN
ISSN
Publication Date
Volume
Issue
Related Subject Headings
- Fluids & Plasmas
- 09 Engineering
- 03 Chemical Sciences
- 02 Physical Sciences