39 lines
2.1 KiB
TeX
39 lines
2.1 KiB
TeX
\documentclass[10pt]{letter}
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\usepackage{UPS_letterhead,color,mhchem,mathpazo,ragged2e}
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\newcommand{\alert}[1]{\textcolor{red}{#1}}
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\begin{document}
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\begin{letter}%
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{To the Editors of the Journal of Chemical Theory and Computation}
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\opening{Dear Editors,}
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\justifying
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Please find enclosed our manuscript entitled \textit{``Spin-Conserved and Spin-Flip Optical Excitations From the Bethe-Salpeter Equation Formalism''},
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which we would like you to consider as a Regular Article in the \textit{Journal of Chemical Theory and Computation}.
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This contribution nicely fits in the \textit{``Quantum Electronic Structure''} section.
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This contribution has never been submitted in total nor in parts to any other journal, and has been seen and approved by all authors.
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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.
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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.
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Explicit equations for all of these methods are explicitly provided.
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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.
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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.
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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.
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We look forward to hearing from you soon.
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\closing{Sincerely,}
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\end{letter}
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\end{document}
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