50 lines
2.7 KiB
TeX
50 lines
2.7 KiB
TeX
\documentclass[10pt]{letter}
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\usepackage{UPS_letterhead,xcolor,mhchem,mathpazo,ragged2e}
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\newcommand{\alert}[1]{\textcolor{red}{#1}}
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\definecolor{darkgreen}{HTML}{009900}
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\begin{document}
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\begin{letter}%
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{To the Editors of the Journal of Physical Chemistry Letters}
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\opening{Dear Editors,}
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\justifying
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Please find enclosed our manuscript entitled
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\begin{quote}
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\textit{``Pros and Cons of the Bethe-Salpeter Formalism for Ground-State Energies''},
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\end{quote}
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which we would like you to consider as a Letter in the \textit{Journal of Physical Chemistry Letters}.
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This contribution fits nicely in the section \textit{``Spectroscopy and Photochemistry; General theory''}.
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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 past few years, the Bethe-Salpeter formalism has demonstrated to be a valuable and cost-effective alternative to TD-DFT to compute excitation energies.
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It has gained significant momentum, not only in Physics, but also within the Chemistry community, and is now available in several popular quantum chemistry software packages.
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It is now a genuine multidisciplinary methodology that can be applied to materials as well as molecular systems.
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Although less popular to date, the Bethe-Salpeter formalism can also be applied to compute ground-state energies via the adiabatic-connection fluctuation dissipation formalism.
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The present Letter provides, what we believe, are two important messages.
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On the one hand, we show that Bethe-Salpeter can provide extremely accurate total energies and equilibrium bond distances.
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We have illustrated this for 8 diatomic molecules for which we have also computed reference ground-state data using increasingly accurate coupled cluster methods.
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For the larger systems considered here, we observe that Bethe-Salpeter recovers 99\% of the CC3 correlation energy and yields outstanding equilibrium bond lengths.
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It should be stressed that such a success cannot be not reached with popular quantum chemistry methods such as MP2, CC2 or CCSD, and was never shown before.
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On the other hand, we have also observed that, in some cases, unphysical irregularities on the ground-state potential energy surfaces due to the appearance of a satellite resonance with a weight similar to that of the GW quasiparticle peak.
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Because of the large impact of our work, we expect it to be of interest to a wide audience within the chemistry community and beyond.
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We suggest Julien Toulouse, Patrick Rinke, Michael van Setten, Timothy Berkelbach, Fabien Bruneval, Wim Klopper, Trygve Helgaker, Pina Romaniello, and Lucia Reining as potential referees.
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We look forward to hearing from you soon.
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\closing{Sincerely, the authors.}
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\end{letter}
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\end{document}
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