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Article Dans Une Revue The Journal of Chemical Physics Année : 2016

Combining the GW formalism with the polarizable continuum model: A state-specific non-equilibrium approach

Résumé

We have implemented the polarizable continuum model within the framework of the many-body Green’s function GW formalism for the calculation of electron addition and removal energies in solution. The present formalism includes both ground-state and non-equilibrium polarization effects. In addition, the polarization energies are state-specific, allowing to obtain the bath-induced renormalisation energy of all occupied and virtual energy levels. Our implementation is validated by comparisons with ΔSCF calculations performed at both the density functional theory and coupled-cluster single and double levels for solvated nucleobases. The present study opens the way to GW and Bethe-Salpeter calculations in disordered condensed phases of interest in organic optoelectronics, wet chemistry, and biology.
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Dates et versions

hal-01633579 , version 1 (13-11-2017)

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Ivan Duchemin, Denis Jacquemin, Xavier Blase. Combining the GW formalism with the polarizable continuum model: A state-specific non-equilibrium approach. The Journal of Chemical Physics, 2016, 144 (16), pp.164106. ⟨10.1063/1.4946778⟩. ⟨hal-01633579⟩
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