Iteratively generated pseudopotentials in electronic structure calculations
β Scribed by Akitaka Sawamura; Tomohiro Keishi; Mikio Kaji
- Book ID
- 105722512
- Publisher
- Japan Society for Industrial and Applied Mathematics
- Year
- 2000
- Tongue
- English
- Weight
- 583 KB
- Volume
- 17
- Category
- Article
- ISSN
- 0916-7005
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π SIMILAR VOLUMES
Electronic structure calculations of zinc-blende Cd Mn Te alloys have been performed by using the empirical 1yx x pseudopotential method. The initial form factors of the relating end-point compounds have been deduced from experimental and theoretical data available in the literature. As the Mn conce
We present a parallel implementation of the previously developed folded spectrum method for empirical pseudopotential electronic structure calculations. With the parallel implementation we can calculate a small number of electronic states for systems of up to one million atoms. A plane-wave basis is