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Article Dans Une Revue Journal of Chemical Physics Année : 2012

Molecular properties via a subsystem density functional theory formulation: a common framework for electronic embedding.

Résumé

In this article, we present a consistent derivation of a density functional theory (DFT) based embedding method which encompasses wave-function theory-in-DFT (WFT-in-DFT) and the DFT-based subsystem formulation of response theory (DFT-in-DFT) by Neugebauer [J. Neugebauer, J. Chem. Phys. 131, 084104 (2009)] as special cases. This formulation, which is based on the time-averaged quasi-energy formalism, makes use of the variation Lagrangian techniques to allow the use of non-variational (in particular: coupled cluster) wave-function-based methods. We show how, in the time-independent limit, we naturally obtain expressions for the ground-state DFT-in-DFT and WFT-in-DFT embedding via a local potential. We furthermore provide working equations for the special case in which coupled cluster theory is used to obtain the density and excitation energies of the active subsystem. A sample application is given to demonstrate the method.
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Dates et versions

hal-00787138 , version 1 (06-05-2013)

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Sebastian Höfener, Andre Severo Pereira Gomes, Lucas Visscher. Molecular properties via a subsystem density functional theory formulation: a common framework for electronic embedding.. Journal of Chemical Physics, 2012, 136 (4), pp.044104. ⟨10.1063/1.3675845⟩. ⟨hal-00787138⟩
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