Operator representations in Kramers bases

G. A. Aucar*, H. J Aa Jensen, J. Oddershede

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Resumé

Using the time-reversal symmetry operations, we introduce the time-reversal adapted Kramers basis operators Xpq± which are the natural expansion set for any relativistic Hermitian or anti-Hermitian one-electron operator and thus replace the spin-adapted basis operators of non-relativistic quantum mechanics. Depending on the time-reversal symmetry or Hermiticity of the one-electron operator, either X+ or X-, but never both of them, appear in the expansion, thus causing the symmetry blocking that is important for computational saving in relativistic electronic structure calculations. We determine the combinations of X operators that become irreducible tensor operators in the non-relativistic limit and we use the particle-hole expansion case to offer an interpretation of the new basis as operators that describe simultaneous excitation and deexcitation of particle-hole states with opposite spin-polarization in the non-relativistic limit.

OriginalsprogEngelsk
TidsskriftChemical Physics Letters
Vol/bind232
Udgave nummer1-2
Sider (fra-til)47-53
Antal sider7
ISSN0009-2614
DOI
StatusUdgivet - 6. jan. 1995

Fingeraftryk

operators
Spin polarization
Electrons
Quantum theory
Electronic structure
Tensors
Mathematical operators
expansion
symmetry
quantum mechanics
electrons
tensors
electronic structure
polarization
excitation

Citer dette

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Operator representations in Kramers bases. / Aucar, G. A.; Jensen, H. J Aa; Oddershede, J.

I: Chemical Physics Letters, Bind 232, Nr. 1-2, 06.01.1995, s. 47-53.

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningpeer review

TY - JOUR

T1 - Operator representations in Kramers bases

AU - Aucar, G. A.

AU - Jensen, H. J Aa

AU - Oddershede, J.

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