Improved parameterization of the quantum harmonic oscillator model based on localized wannier functions to describe Van der Waals interactions in density functional theory |
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| Authors: | Pouya Partovi‐Azar Matthias Berg Simone Sanna Thomas D Kühne |
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| Institution: | 1. Dynamics of Condensed Matter, Department of Chemistry, University of Paderborn, Warburger Str. 100, D‐33098 Paderborn, Germany;2. Physical and Theoretical Chemistry, Freie Universit?t Berlin, Berlin, Germany;3. Department of Physics, University of Paderborn, Paderborn, Germany;4. Dynamics of Condensed Matter, Department of Chemistry, University of Paderborn, Paderborn, Germany;5. Paderborn Center for Parallel Computing and Institute for Lightweight Design with Hybrid Systems, University of Paderborn, Paderborn, Germany |
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| Abstract: | Recently, the quantum harmonic oscillator model has been combined with maximally localized Wannier functions to account for long‐range dispersion interactions in density functional theory calculations (Silvestrelli, J. Chem. Phys. 2013, 139, 054106). Here, we present a new, improved set of values for the three parameters involved in this scheme. To test the new parameter set we have computed the potential energy curves for various systems, including an isolated Ar2 dimer, two N2 dimers interacting within different configurations, and a water molecule physisorbed on pristine graphene. While the original set of parameters generally overestimates the interaction energies and underestimates the equilibrium distances, the new parameterization substantially improves the agreement with experimental and theoretical reference values. © 2016 Wiley Periodicals, Inc. |
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| Keywords: | Wannier orbitals Van der Waals interactions density functional theory quantum harmonic oscillator |
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