The pairs of radial functions P i and Q i , which are part of the four-component single-particle spinors in the relativistic description of the electronic structure of bound states of atoms, are usually determined as solutions of eigenvalue problems. The latter constitute two-point boundary value pr
โฆ LIBER โฆ
Numerical electronic structure calculations for atoms. I. Generalized variable transformation and nonrelativistic calculations
โ Scribed by Dirk Andrae; Juergen Hinze
- Publisher
- John Wiley and Sons
- Year
- 1997
- Tongue
- English
- Weight
- 304 KB
- Volume
- 63
- Category
- Article
- ISSN
- 0020-7608
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โฆ Synopsis
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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 ลฝ . SCF and post-SCF calculations, is introduced. The principal feature of this ลฝ . method is the definition of the symmetry orbitals SOs . Any element in a