An efficient orbital transformation method for electronic structure calculations
✍ Scribed by VandeVondele, Joost; Hutter, Jürg
- Book ID
- 118172635
- Publisher
- American Institute of Physics
- Year
- 2003
- Tongue
- English
- Weight
- 285 KB
- Volume
- 118
- Category
- Article
- ISSN
- 0021-9606
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📜 SIMILAR VOLUMES
We present a new recursion method based on the Trotter formula for the electronic structure calculations of molecules or solids. The proposed method has the feature to be more effective at high temperatures in contrast with direct calculations methods (real space or plane waves methods).
The symmetry orbital tensor SOT method, which makes full use of symmetries in all point groups and can be applied to the self-consistent field Ž . SCF and post-SCF calculations, is introduced. The principal feature of this Ž . method is the definition of the symmetry orbitals SOs . Any element in a