An efficient treatment of kinematic factors in pseudo-relativistic calculations of electronic structure

Autor: Merethe Sjøvoll, Hilde Fagerli, Odd Gropen, Jan Almlöf, Bernd Schimmelpfennig, Ulf Wahlgren
Rok vydání: 1998
Předmět:
Zdroj: Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 99:1-7
ISSN: 1432-2234
1432-881X
DOI: 10.1007/s002140050296
Popis: Relativistic two-electron operators obtained by the Douglas-Kroll transformation contain p-dependent kinematic prefactors which are not present in the corresponding Breit-Pauli operators. These factors are usually calculated using a resolution of the identity approach, which requires integral transformations. In the present article we describe an alternative approach, based on a local approximation, where the effect of the prefactors can be absorbed in the atomic contraction coefficients. The effect of the local approximation is investigated in detail. The suggested approach is simple to implement in integral codes that allow the use of a general contraction scheme.
Databáze: OpenAIRE
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