ArticleRSC advances2019
New scaling relations to compute atom-in-material polarizabilities and dispersion coefficients: part 2. Linear-scaling computational algorithms and parallelization.
Article in RSC advances, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
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Who cites it
9 citing papers in PubMed.
- How well do various QM-derived net atomic charges reproduce the electrostatic potential surrounding a material across multiple geometric conformations?RSC advances · 2025Article
- A formally exact theory to construct nonreactive forcefields using linear regression to optimize bonded parameters.RSC advances · 2024Article
- An automated protocol to construct flexibility parameters for classical forcefields: applications to metal-organic frameworks.RSC advances · 2024Article
- Seven confluence principles: a case study of standardized statistical analysis for 26 methods that assign net atomic charges in molecules.RSC advances · 2020Article
- Article
- The Atomic Partial Charges Arboretum: Trying to See the Forest for the Trees.Chemphyschem : a European journal of chemical physics and physical chemistry · 2020Article
- Infrared spectroscopy data- and physics-driven machine learning for characterizing surface microstructure of complex materials.Nature communications · 2020Article
- A collection of forcefield precursors for metal-organic frameworks.RSC advances · 2019Article
- New scaling relations to compute atom-in-material polarizabilities and dispersion coefficients: part 1. Theory and accuracy.RSC advances · 2019Article
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Authors and funding
2 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
We present two algorithms to compute system-specific polarizabilities and dispersion coefficients such that required memory and computational time scale linearly with increasing number of atoms in the unit cell for large systems. The first algorithm computes the atom-in-material (AIM) static polarizability tensors, force-field polarizabilities, and
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Registered trials
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