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arXiv · 1411.0067

A transformed framework for dynamic correlation in multireference problems

Alexander Yu. Sokolov·Garnet Kin-Lic Chan
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Abstract

We describe how multirefence dynamic correlation theories can be naturally obtained as single-reference correlation theories in a canonically transformed frame. Such canonically transformed correlation theories are very simple and involve identical expressions to their single-reference counterparts. The corresponding excitations involve quasiparticles rather than the bare particles of the system. High-order density matrices (or their approximations) and the numerical metric instabilities common to multireference correlation theories do not appear. As an example, we formulate the Bogoliubov canonically transformed version of second-order Møller-Plesset perturbation theory and demonstrate its performance in hydrogen, water, nitrogen, and BeH$_2$ bond dissociation.

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Alexander Yu. Sokolov, Garnet Kin-Lic Chan. 2016-01-27. A transformed framework for dynamic correlation in multireference problems. https://doi.org/10.1063/1.4916315

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