43 lines
2.7 KiB
TeX
43 lines
2.7 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 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 \textit{``Hierarchy Configuration Interaction: Combining Seniority Number and Excitation Degree''},
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which we would like you to consider as a Letter to the \textit{Journal of Physical Chemistry Letters}.
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This contribution nicely fits in the \textit{``Physical Insights into Quantum Phenomena and Function''} subject category.
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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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Several quantum chemistry methodologies, including single- and multi-reference configuration interaction (CI) and coupled cluster,
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rely on an educated truncation of the full Hilbert space, while trying to keep most of its relevant physics.
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From the birth of quantum chemistry and for many decades, most methods have been developed under an \textit{excitation}-based framework,
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which are usually successful in weak correlation regimes, and, importantly, present favourable (polynomial) computational scaling.
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Over the past ten years, there has been a growing interest in \textit{seniority}-based methods,
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which are more suitable for strong correlation regimes, even though they display a much steeper (exponential) computational scaling.
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Aiming at recovering the best of both worlds, here we present a novel partitioning of the Hilbert space, \textit{hierarchy} configuration interaction (hCI).
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By benchmarking hCI against its excitation- and seniority-based parents and numerically exact results, for a series of challenging molecular systems,
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and for several relevant properties, we demonstrate its overall superior convergence.
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hCI inherits both the quick recovery of weak correlation and the favourable computational cost from excitation-based CI,
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as well as a better account of strong correlation from seniority-based CI.
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Based on the robust performance and appealing features of hCI, we anticipate our proposed strategy will both inspire further developments within the electronic structure community
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and foment exploratory applications to chemically relevant systems.
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Because of its novelty and impact, 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 Peter Knowles, Paul Johnson, Stijn de Baerdemacker, James Shepherd, Thomas Duguet, and Gustavo Scuseria 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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