Kramers Pairs in configuration interaction
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Kramers Pairs in configuration interaction. / Avery, John Scales; Avery, James Emil.
In: Advances in Quantum Chemistry, Vol. 43, 2003, p. 185–206.Research output: Contribution to journal › Journal article › Research › peer-review
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TY - JOUR
T1 - Kramers Pairs in configuration interaction
AU - Avery, John Scales
AU - Avery, James Emil
PY - 2003
Y1 - 2003
N2 - The theory of symmetry-preserving Kramers pair creation operators isreviewed and formulas for applying these operators to configurationinteraction calculations are derived. A new and more general typeof symmetry-preserving pair creation operator is proposed and shownto commute with the total spin operator and with all of thesymmetry operations which leave the core Hamiltonian of a many-electronsystem invariant. The theory is extended to cases where orthonormalityof orbitals of different configurations cannot be assumed.
AB - The theory of symmetry-preserving Kramers pair creation operators isreviewed and formulas for applying these operators to configurationinteraction calculations are derived. A new and more general typeof symmetry-preserving pair creation operator is proposed and shownto commute with the total spin operator and with all of thesymmetry operations which leave the core Hamiltonian of a many-electronsystem invariant. The theory is extended to cases where orthonormalityof orbitals of different configurations cannot be assumed.
KW - Faculty of Science
KW - atomspektre
KW - symmetritilpasset
KW - Sturm-baser
KW - den generalisede Sturm-metode
KW - Russel-Saunders-tilstande
KW - atomic spectra
KW - kramer's pairs
KW - symmetry adapted
KW - Sturmian bases
KW - generalized Sturmian method
KW - Russel Saunders states
KW - creation operators
KW - annihilation operators
U2 - 10.1016/S0065-3276(03)43005-0
DO - 10.1016/S0065-3276(03)43005-0
M3 - Journal article
VL - 43
SP - 185
EP - 206
JO - Advances in Quantum Chemistry
JF - Advances in Quantum Chemistry
SN - 0065-3276
ER -
ID: 1245312