Basis-set expansion calculations with the Dirac Hamiltonian
β Scribed by Yasuyuki Ishikawa
- Publisher
- John Wiley and Sons
- Year
- 1984
- Tongue
- English
- Weight
- 371 KB
- Volume
- 26
- Category
- Article
- ISSN
- 0020-7608
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π SIMILAR VOLUMES
The method or expansion in a balanced basis has bm used for the lS,/, slate of Dirac-Coulomb hydrogenic sys~m using Slaler-type basis functions wfh mteger and non-intep,eer powers of r. A single function with integer power of r is shown lo give the exact lS,/, energy although the wavefunction is not
A variational procedure without the need of using L\* basis set expansion or trial wave functions is introduced for efficient and accurate treatment of relativistic quantum-mechanical eigenvalue problems. The method, ba>ed on the extension of the Fouriergrid Hamiltonian technique, is free from the p
Gaussian basis sets for atomic one-electron systems have been optimtzed by straight mmtmr~atron of the electronic ground-state eigenvalue of the finite basis set representation of the Dirac operator, using the "kinetic energy balance" procedure in conjunction with appropriate additional variational