title: 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.
authors.affiliation: INAC, SP2M/L_Sim, CEA/UJF Cedex 09, 38054 Grenoble, France.
authors.forename: Ivan
authors.initials: I
authors.lastname: Duchemin
authors.affiliation: Laboratoire CEISAM - UMR CNR 6230, Université de Nantes, 2 Rue de la Houssinière, BP 92208, 44322 Nantes Cedex 3, France.
authors.forename: Denis
authors.initials: D
authors.lastname: Jacquemin
authors.affiliation: CNRS, Inst. NÉEL, F-38000 Grenoble, France.
authors.forename: Xavier
authors.initials: X
authors.lastname: Blase
mesh_terms: D000225:Adenine / Q000737:chemistry; D003596:Cytosine / Q000737:chemistry; D004583:Electrons; D008956:Models, Chemical; D011789:Quantum Theory; D012996:Solutions; D013816:Thermodynamics; D013941:Thymine / Q000737:chemistry; D014498:Uracil / Q000737:chemistry
chemical_list: D012996:Solutions; D014498:Uracil; D003596:Cytosine; D000225:Adenine; D013941:Thymine