47 lines
2.5 KiB
TeX
47 lines
2.5 KiB
TeX
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\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 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
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\begin{quote}
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\textit{``A Density-Based Basis Set Correction for GW Methods''},
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\end{quote}
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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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One of the most fundamental drawbacks of conventional electron correlation methods is the slow convergence of energies and properties with respect to the one-electron basis set.
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Similar to other electron correlation methods, many-body perturbation theory methods based on Green functions, such as the so-called $GW$ approximation, suffer from the same pathological slow convergence.
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As proposed by Kutzelnigg more than thirty years ago, one can introduce explicitly the interelectronic distance $r_{12}$ to significantly speed up the convergence.
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However, significant computational overheads are introduced by the large auxiliary basis used to resolve three- and four-electron integrals.
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Moreover, to the best of our knowledge, a F12-based correction for $GW$ has not been designed yet.
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In this manuscript, we describe a drastically different approach which combines density-functional theory (DFT) and Green function based methods.
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The present universal, density-based basis set incompleteness correction relies on short-range correlation density functionals from range-separated DFT to estimate the basis set incompleteness error.
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The performance of this density-based correction is illustrated by computing the ionization potentials of molecules of the GW100 test set at the perturbative GW level.
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In particular, we evidence that the present basis set correction significantly speeds up the convergence of ionization potentials for small and larger molecules towards the complete basis set limit.
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We suggest Xavier Blase, Lucia Reining, Timothy Berkelbach, Michel van Setten,Patrick Rinke, Valerio Olevano, Seiichiro Ten-no, Wim Klopper, and David Tew as potential referees.
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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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We look forward to hearing from you.
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\closing{Sincerely, the authors.}
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\end{letter}
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\end{document}
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