Combining density functional and incremental post-Hartree-Fock approaches for van der Waals dominated adsorbate-surface interactions: Ag2/graphene

Abstract : A combined density functional (DFT) and incremental post-Hartree-Fock (post-HF) approach, proven earlier to calculate He-surface potential energy surfaces [de Lara-Castells et al., J. Chem. Phys. 141, 151102 (2014)], is applied to describe the van der Waals dominated Ag2/graphene interaction. It extends the dispersionless density functional theory developed by Pernal et al. [Phys. Rev. Lett. 103, 263201 (2009)] by including periodic boundary conditions while the dispersion is parametrized via the method of increments [H. Stoll, J. Chem. Phys. 97, 8449 (1992)]. Starting with the elementary cluster unit of the target surface (benzene), continuing through the realistic cluster model (coronene), and ending with the periodic model of the extended system, modern ab initio methodologies for intermolecular interactions as well as state-of-the-art van der Waals-corrected density functional-based approaches are put together both to assess the accuracy of the composite scheme and to better characterize the Ag2/graphene interaction. The present work illustrates how the combination of DFT and post-HF perspectives may be efficient to design simple and reliable ab initio-based schemes in extended systems for surface science applications.
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Contributor : Alexander Mitrushchenkov <>
Submitted on : Thursday, May 7, 2015 - 3:31:56 PM
Last modification on : Thursday, July 18, 2019 - 4:36:06 PM

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María Pilar de Lara-Castells, Alexander O. Mitrushchenkov, Hermann Stoll. Combining density functional and incremental post-Hartree-Fock approaches for van der Waals dominated adsorbate-surface interactions: Ag2/graphene. Journal of Chemical Physics, American Institute of Physics, 2015, SPECIAL TOPIC: ADVANCED ELECTRONIC STRUCTURE METHODS FOR SOLIDS AND SURFACES, 143 (10), pp.102804. ⟨10.1063/1.4919397⟩. ⟨hal-01149728⟩

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