diff --git a/Cover_Letter/CoverLetter.tex b/Cover_Letter/CoverLetter.tex index 324ffc0..bb0c078 100644 --- a/Cover_Letter/CoverLetter.tex +++ b/Cover_Letter/CoverLetter.tex @@ -18,9 +18,9 @@ This contribution has never been submitted in total nor in parts to any other jo In the present manuscript, we extent the Bethe-Salpeter equation (BSE) approach from many-body perturbation theory to the spin-flip formalism in order to access double excitations in molecular systems. Going beyond the ubiquitous static approximation (which is equivalent to the adiabatic approximation of TD-DFT), we also propose a perturbative treatement to take into account the dynamical nature of the Bethe-Salpeter equations. All of these techniques are combined within the spin-unrestricted formalism that we have extended to the $GW$ approximation and the BSE formalism in the present study. Explicit equations for all of these methods are explicitly provided. -Taking the beryllium atom, the dissociation of the hydrogen molecule, and cyclobutadiene in two different geometries as examples, we have shown that the spin-flip BSE formalism can accurately model double excitations and seems to surpass systematically its spin-flip TD-DFT parent. +Taking the beryllium atom, the dissociation of the hydrogen molecule, and cyclobutadiene in two different geometries as examples, we show that the spin-flip BSE formalism can accurately model double excitations and seems to surpass systematically its spin-flip TD-DFT parent. -Because of its novelty and its large impact in the electronic structure community, we expect the present study to be of interest to a wide audience within the chemistry and physics communities. +Because of its novelty and impact in the electronic structure community, we expect the present study to be of interest to a wide audience within the chemistry and physics communities. We suggest Anna Krylov, David Casanova, So Hirata, Nicholas Mayhall, Miquel Huix-Rotllant, Patrick Rinke, Fabien Bruneval, Wim Klopper, and Lucia Reining as potential referees. We look forward to hearing from you soon.