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Article Dans Une Revue Zeitschrift für Physikalische Chemie Année : 2010

A Relativistic Four- and Two-component Generalized-active-space Coupled Cluster Method

Lasse K. Sorensen
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Timo Fleig
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S. Olsen
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Résumé

We present an overview of our recent developments of relativistic generalized-active-space coupled cluster and its initial applications to heavy-element systems. The new genuinely string-based method may treat coupled cluster expansions of general order and simulate multi-reference expansions by including higher excitations in properly constructed active spinor spaces. The four-component Dirac-Coulomb Hamiltonian or any approximation to it may be employed, and the underlying spinors are assumed and required to be time-reversal partners. The capability of the new approach is demonstrated and discussed in sample applications to HBr and BiH.
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Dates et versions

hal-00903432 , version 1 (12-11-2013)

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Lasse K. Sorensen, Timo Fleig, S. Olsen. A Relativistic Four- and Two-component Generalized-active-space Coupled Cluster Method. Zeitschrift für Physikalische Chemie, 2010, 224 (3-4), pp.671-680. ⟨10.1524/zpch.2010.6130⟩. ⟨hal-00903432⟩
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