Abstract
The theory of symmetry-preserving Kramers pair creation operators is
reviewed and formulas for applying these operators to configuration
interaction calculations are derived. A new and more general type
of symmetry-preserving pair creation operator is proposed and shown
to commute with the total spin operator and with all of the
symmetry operations which leave the core Hamiltonian of a many-electron
system invariant. The theory is extended to cases where orthonormality
of orbitals of different configurations cannot be assumed.
reviewed and formulas for applying these operators to configuration
interaction calculations are derived. A new and more general type
of symmetry-preserving pair creation operator is proposed and shown
to commute with the total spin operator and with all of the
symmetry operations which leave the core Hamiltonian of a many-electron
system invariant. The theory is extended to cases where orthonormality
of orbitals of different configurations cannot be assumed.
| Originalsprog | Engelsk |
|---|---|
| Bogserie | Advances in Quantum Chemistry |
| Vol/bind | 43 |
| Sider (fra-til) | 185–206 |
| Antal sider | 22 |
| ISSN | 0065-3276 |
| DOI | |
| Status | Udgivet - 2003 |
Emneord
- Det Natur- og Biovidenskabelige Fakultet
- atomspektre
- symmetritilpasset
- Sturm-baser
- den generalisede Sturm-metode
- Russel-Saunders-tilstande