Abstract
A detailed description is given of the way in which ground state properties of solids may be obtained in the framework of the density-functional scheme using non-local norm-conserving pseudopotentials and plane-wave expansions. Explicit expressions for matrix elements of the pseudopotential are given and a useful expression is derived relating Fourier components of the total valence charge density through space group symmetry. Silicon and diamond are treated as illustrative examples. The computational details and results are presented in such a way that they may serve as a reference.
Keywords
PseudopotentialValence (chemistry)Fourier transformWave functionNorm (philosophy)PhysicsPosition and momentum spaceMathematicsSpace (punctuation)Mathematical analysisQuantum mechanicsComputer science
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Publication Info
- Year
- 1985
- Type
- article
- Volume
- 18
- Issue
- 21
- Pages
- 4127-4142
- Citations
- 38
- Access
- Closed
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Cite This
P. J. H. Denteneer,
W. van Haeringen
(1985).
The pseudopotential-density-functional method in momentum space: details and test cases.
Journal of Physics C Solid State Physics
, 18
(21)
, 4127-4142.
https://doi.org/10.1088/0022-3719/18/21/010
Identifiers
- DOI
- 10.1088/0022-3719/18/21/010