Optimal basis sets for detailed Brillouin-zone integrations
- Optical Technology Division, National Institute of Standards and Technology, Building 221, Room B-208, Gaithersburg, Maryland 20899 (United States)
A method is given to obtain optimal basis sets for certain electronic-structure calculations, starting with solutions of Schr{umlt o}dinger{close_quote}s equation at a few crystal momenta and finding periodic functions that best span the periodic parts of such wave functions at all momenta. This is done within a pseudopotential, plane-wave framework. The derived basis sets should be most helpful for modeling quantities such as optical properties of materials: they have enabled the author to solve Schr{umlt o}dinger{close_quote}s equation at thousands of crystal momenta from 4 to 3500 times faster than did a basis set of plane waves. However, one still obtains reasonable wave functions expanded in the same plane-wave representation. {copyright} {ital 1996 The American Physical Society.}
- OSTI ID:
- 404024
- Journal Information:
- Physical Review, B: Condensed Matter, Journal Name: Physical Review, B: Condensed Matter Journal Issue: 23 Vol. 54; ISSN PRBMDO; ISSN 0163-1829
- Country of Publication:
- United States
- Language:
- English
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