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

Abstract : 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.
Type de document :
Article dans une revue
Journal of Chemical Physics, American Institute of Physics, 2016, 144 (16), pp.164106. 〈10.1063/1.4946778〉
Liste complète des métadonnées

Littérature citée [95 références]  Voir  Masquer  Télécharger

https://hal.archives-ouvertes.fr/hal-01633579
Contributeur : Xavier Blase <>
Soumis le : lundi 13 novembre 2017 - 10:56:10
Dernière modification le : vendredi 17 novembre 2017 - 12:50:04

Fichier

2016-JCP-GW-PCM.pdf
Fichiers éditeurs autorisés sur une archive ouverte

Identifiants

Collections

Citation

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

Partager

Métriques

Consultations de la notice

25

Téléchargements de fichiers

5