G Bester and M Fähnle 2001 J. Phys.: Condens. Matter 13 11541 doi:10.1088/0953-8984/13/50/313
Interpretation of ab initio total energy results in a chemical language: I. Formalism and implementation into a mixed-basis pseudopotential code
G Bester and M Fähnle
Show affiliationsA new variant of the recently developed energy-partitioning scheme is introduced, which allows us to give an interpretation of ab initio total energy results in a chemical language. In this scheme the energy of the bonds between atom-localized orbitals is represented by the covalent bond energy, which is invariant with respect to a constant shift of the effective crystal potential. This feature is a precondition for a comparison of the bond energies for various crystal structures within the framework of a band structure calculation. The implementation in a mixed-basis pseudopotential code is described, which requires the projection of the crystal pseudowavefunctions onto a minimal set of atom-localized non-orthogonal basis functions.
- PACS
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71.15.Nc Total energy and cohesive energy calculations
- Subjects
- Dates
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Issue 50 (17 December 2001)
Received 22 August 2001
Published 30 November 2001
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Interpretation of ab initio total energy results in a chemical language: I. Formalism and implementation into a mixed-basis pseudopotential code
G Bester and M Fähnle 2001 J. Phys.: Condens. Matter 13 11541
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