Iterative Implementation of the Dipole Interaction Model for Atomic Polarizabilities
© 2025 The Author(s). Journal of Computational Chemistry published by Wiley Periodicals LLC.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 46(2025), 17 vom: 30. Juni, Seite e70158 |
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| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2025
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article dipole moment iterative dipole interaction model polarizability |
| Zusammenfassung: | © 2025 The Author(s). Journal of Computational Chemistry published by Wiley Periodicals LLC. Despite its name, the dipole interaction model (DIM) serves not only to adjust dipole moments due to atomic interactions but also to assess polarizabilities. Traditionally, polarizability calculations via DIM rely on matrix inversion, posing constraints on memory usage and computational time. Recent implementations have shown significant performance boosts by employing an iterative inversion solver, albeit reducing accuracy. In this paper, we present a direct approach for computing polarizabilities via iterative cycles, eliminating the need for matrix inversion. This allows for scaling up the model to hundreds of thousands of atoms without sacrificing precision, as often happens when simplifying the standard inversion procedure to reduce computational costs. Additionally, we have addressed memory issues associated with storing extensive arrays in standard implementations. Our advancement holds promise for diverse applications, providing an efficient method for exploring polarizabilities in various systems |
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| Beschreibung: | Date Revised 29.08.2025 published: Print Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.70158 |