ArticleJournal of computational chemistry2025
Improving the Efficiency of Electrostatic Embedding Using the Fast Multipole Method.
Article in Journal of computational chemistry, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
3 citing papers in PubMed.
- QM/MM Reveals Coordination Shift behind Early Lanthanide Preference in Methanol Dehydrogenase XoxF.The journal of physical chemistry. B · 2026Article
- Double Asymptotic Expansion of Three-Center Electron Repulsion Integrals 2nd Derivatives.Journal of chemical theory and computation · 2026Article
- The "Bubblepole" (BUPO) Method for Linear-Scaling Coulomb Matrix Construction with or without Density Fitting.The journal of physical chemistry. A · 2025Article
Corrections and comments
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Authors and funding
3 authors.
Funding
Abstract
This paper reports the improvement in the efficiency of embedded-cluster model (ECM) calculations in ORCA thanks to the implementation of the fast multipole method. Our implementation is based on state-of-the-art algorithms and revisits certain aspects, such as efficiently and accurately handling the extent of atomic orbital shell pairs. This enables us to decompose near-field and far-field terms in what we believe is a simple and effective manner. The main result of this work is an acceleration of the evaluation of electrostatic potential integrals by at least one order of magnitude, and up to two orders of magnitude, while maintaining excellent accuracy (always better than the chemical accuracy of 1 kcal/mol). Moreover, the implementation is versatile enough to be used with molecular systems through QM/MM approaches. The code has been fully parallelized and is available in ORCA 6.0.
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Registered trials
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