DOE OSTI · 3023970
Accurate noncovalent interactions in atomistic systems via quantum Drude oscillators
Abstract
Accurately modeling polarization and van der Waals (vdW) interactions in atomistic systems typically requires high-level quantum-mechanical methods that are computationally expensive, hence limited in applicability. To address this challenge, efficient yet physically grounded models are needed—ones that not only enable accurate predictions but also provide insight into how noncovalent interactions scale in complex molecular and material systems. This review highlights the quantum Drude oscillator (QDO) model, a physically motivated and computationally efficient framework that captures the essential features of electronic response, including polarization and dispersion forces, across a wide range of chemical and material systems. We discuss how the QDO model quantitatively reproduces the polarization response of many-electron atoms and how key components of noncovalent interactions—exchange-repulsion, polarization, and dispersion—emerge naturally in QDO dimers. Furthermore, the model provides predictive scaling laws that elucidate trends in polarizability and dispersion across the periodic table and in molecular assemblies. By uniting interpretability, accuracy, and efficiency, the QDO model offers a versatile approach for modeling noncovalent interactions in systems ranging from isolated molecules to complex condensed phases and nanostructured materials.
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Khabibrakhmanov, Almaz [Univ. of Luxembourg, Luxembourg City, (Luxembourg)] (ORCID:0000000331488064), Fedorov, Dmitry V. [Univ. of Luxembourg, Luxembourg City, (Luxembourg)] (ORCID:0000000299495087), Ambrosetti, Alberto [Univ. degli Studi di Padova (Italy)] (ORCID:0000000296342181), Crain, Jason [IBM Research Europe, Daresbury (United Kingdom); Univ. of Oxford (United Kingdom). Clarendon Laboratory] (ORCID:0000000186729158), Hunt, Katharine L. C. [Michigan State Univ., East Lansing, MI (United States)] (ORCID:0000000226411129), Johnson, Erin R. [Dalhousie Univ., Halifax, NS (Canada); Univ. of Cambridge (United Kingdom)] (ORCID:000000025651468X), Jordan, Kenneth D. [Univ. of Pittsburgh, PA (United States)] (ORCID:0000000191786771), Góger, Szabolcs [Univ. of Luxembourg, Luxembourg City, (Luxembourg)] (ORCID:0000000195932385), Gori, Matteo [Univ. of Luxembourg, Luxembourg City, (Luxembourg)] (ORCID:000000020777133X), Karimpour, Mohammad Reza [Univ. of Luxembourg, Luxembourg City, (Luxembourg)], Maurer, Reinhard J. [Univ. of Warwick, Coventry (United Kingdom)] (ORCID:000000023004785X), Sadhukhan, Mainak [Indian Inst. of Technology (IIT), Kanpur (India)] (ORCID:0000000191018027), Stöhr, Martin [Stanford Univ., CA (United States); SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States)] (ORCID:0000000240684692), Tkatchenko, Alexandre [Univ. of Luxembourg, Luxembourg City, (Luxembourg)] (ORCID:0000000210124854). 2025-10-15. Accurate noncovalent interactions in atomistic systems via quantum Drude oscillators. https://doi.org/10.1063/5.0281913
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