A corrective potential for hydrogen in density functional calculations
1997
Abstract A method is presented for correcting some of the errors associated with the hydrogen atom description in the local density approximation (LDA) of density functional theory, by modification of a single pseudopotential parameter. The method incurs no extra computational effort within the plane wave pseudopotential formalism and should easily be adapted for other basis sets and electronic structure methods.
Keywords:
- Correction
- Source
- Cite
- Save
- Machine Reading By IdeaReader
11
References
2
Citations
NaN
KQI