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- W2064675983 abstract "First-principles-based, linearly scaling algorithm has been developed for calculations of dispersion energies from frequency-dependent density susceptibility (FDDS) functions with account of charge-overlap effects. The transition densities in FDDSs are fitted by a set of auxiliary atom-centered functions. The terms in the dispersion energy expression involving products of such functions are computed using either the unexpanded (exact) formula or from inexpensive asymptotic expansions, depending on the location of these functions relative to the dimer configuration. This approach leads to significant savings of computational resources. In particular, for a dimer consisting of two elongated monomers with 81 atoms each in a head-to-head configuration, the most favorable case for our algorithm, a 43-fold speedup has been achieved while the approximate dispersion energy differs by less than 1% from that computed using the standard unexpanded approach. In contrast, the dispersion energy computed from the distributed asymptotic expansion differs by dozens of percent in the van der Waals minimum region. A further increase of the size of each monomer would result in only small increased costs since all the additional terms would be computed from the asymptotic expansion." @default.
- W2064675983 created "2016-06-24" @default.
- W2064675983 creator A5021456897 @default.
- W2064675983 creator A5026587765 @default.
- W2064675983 creator A5053900475 @default.
- W2064675983 creator A5090978447 @default.
- W2064675983 date "2014-03-18" @default.
- W2064675983 modified "2023-09-27" @default.
- W2064675983 title "Localized overlap algorithm for unexpanded dispersion energies" @default.
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- W2064675983 doi "https://doi.org/10.1063/1.4867969" @default.
- W2064675983 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/24655177" @default.
- W2064675983 hasPublicationYear "2014" @default.