Van der Waals interactions in rare-gas dimers: The role of interparticle interactions

Abstract

We investigate the potential energy curves of rare-gas dimers with various ranges and strengths of interparticle interactions (nuclear-electron, electron-electron, and nuclear-nuclear interactions). Our investigation is based on the highly accurate coupled-cluster theory associated with those interparticle interactions. For comparison, the performance of the corresponding Hartree-Fock theory, second-order Moller-Plesset perturbation theory, and density functional theory is also investigated. Our results reveal that when the interparticle interactions retain the long-range Coulomb tails, the nature of van der Waals interactions in the rare-gas dimers remains similar. By contrast, when the interparticle interactions are sufficiently short-range, the conventional van der Waals interactions in the rare-gas dimers completely disappear, yielding purely repulsive potential energy curves.

28 pages, 11 figures

References in corpus (7)

• Localization and delocalization errors in density functional theory and implications for band-gap prediction
• Long-Range Corrected Hybrid Density Functionals with Improved Dispersion Corrections
• Fractional charge perspective on the band-gap in density-functional theory
• The discontinuous nature of the exchange-correlation functional -- critical for strongly correlated systems
• Assessment of Density Functional Methods for Exciton Binding Energies and Related Optoelectronic Properties
• Restoration of the Derivative Discontinuity in Kohn-Sham Density Functional Theory: An Efficient Scheme for Energy Gap Correction
• Assessment of asymptotically corrected model potential scheme for charge-transfer-like excitations in oligoacenes

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• Short- and long-range corrected hybrid density functionals with the D3 dispersion corrections