Accurate noncovalent interactions in atomistic systems via quantum Drude oscillators

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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Publication Details

Journal
The Journal of Chemical Physics
Published
2025-10-15
DOI
https://doi.org/10.1063/5.0281913
Primary Topic
Quantum, superfluid, helium dynamics
Type
article
Field-Weighted Citation Impact
0.00
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article

Accurate noncovalent interactions in atomistic systems via quantum Drude oscillators

Reinhard J. Maurer, Kenneth D. Jordan, Mainak Sadhukhan, Alberto Ambrosetti et al.
The Journal of Chemical Physics
Quantum, superfluid, helium dynamics
article

Accurate noncovalent interactions in atomistic systems via quantum Drude oscillators

Reinhard J. Maurer, Kenneth D. Jordan, Mainak Sadhukhan, Alberto Ambrosetti, Alexandre Tkatchenko, Mohammad Reza Karimpour, Katharine L. C. Hunt, Szabolcs Góger, Erin R. Johnson, Matteo Gori, Martin Stoehr, Jason Crain, Almaz Khabibrakhmanov, Dmitry V. Fedorov
article en

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.

The Journal of Chemical PhysicsVol. 163(15)
Dalhousie University (CA), University of Padua (IT), University of Pittsburgh (US), University of Luxembourg (LU), University of Cambridge (GB), Cardiovascular Institute of the South (US), SLAC National Accelerator Laboratory (US), Daresbury Laboratory (GB), University of Warwick (GB), University of Oxford (GB), Sci-Tech Daresbury (GB), Michigan State University (US), Indian Institute of Technology Kanpur (IN), Stanford University (US)
Openalex Percentile: Top 77%
Quantum, superfluid, helium dynamics
DOIOpen Access PDFOpenAlex
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