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Efficient open-source implementations of linear-scaling polarizable embedding: use octrees to save the trees

We present open-source implementations of the linear-scaling fast multipole method (FMM) within the polarizable embedding (PE) model for efficient treatment of large polarizable environments in computational spectroscopy simulations. The implementations are tested for accuracy, efficiency, and usabi...

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Bibliographic Details
Main Authors: Scheurer, Maximilian (Author) , Reinholdt, Peter (Author) , Olsen, Jógvan Magnus Haugaard (Author) , Dreuw, Andreas (Author) , Kongsted, Jacob (Author)
Format: Article (Journal)
Language:English
Published: 8 June 2021
In: Journal of chemical theory and computation
Year: 2021, Volume: 17, Issue: 6, Pages: 3445-3454
ISSN:1549-9626
DOI:10.1021/acs.jctc.1c00225
Online Access:Verlag, lizenzpflichtig, Volltext: https://doi.org/10.1021/acs.jctc.1c00225
Verlag, lizenzpflichtig, Volltext: https://pubs.acs.org/doi/10.1021/acs.jctc.1c00225
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Author Notes:Maximilian Scheurer, Peter Reinholdt, Jógvan Magnus Haugaard Olsen, Andreas Dreuw, and Jacob Kongsted
Description
Summary:We present open-source implementations of the linear-scaling fast multipole method (FMM) within the polarizable embedding (PE) model for efficient treatment of large polarizable environments in computational spectroscopy simulations. The implementations are tested for accuracy, efficiency, and usability on model systems as well as more realistic biomolecular systems. We explain how FMM parameters affect the calculation of molecular properties and show that PE calculations employing FMM can be carried out in a black-box manner. The efficiency of the linear-scaling approach is demonstrated by simulating the UV/vis spectrum of a chromophore in an environment of more than 1 million polarizable sites. Our implementations are interfaced to several open-source quantum chemistry programs, making computational spectroscopy simulations within the PE model and FMM available to a large variety of methods and a broad user base.
Item Description:Published online 5 May 2021
Published in issue 8 June 2021
Gesehen am 27.07.2021
Physical Description:Online Resource
ISSN:1549-9626
DOI:10.1021/acs.jctc.1c00225

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