---
_id: '13240'
abstract:
- lang: eng
  text: 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.
author:
- first_name: Pouya
  full_name: Partovi-Azar, Pouya
  last_name: Partovi-Azar
- first_name: Matthias
  full_name: Berg, Matthias
  last_name: Berg
- first_name: Simone
  full_name: Sanna, Simone
  last_name: Sanna
- first_name: Thomas D.
  full_name: Kühne, Thomas D.
  last_name: Kühne
citation:
  ama: Partovi-Azar P, Berg M, Sanna S, Kühne TD. Improved parameterization of the
    quantum harmonic oscillator model based on localized wannier functions to describe
    Van der Waals interactions in density functional theory. <i>International Journal
    of Quantum Chemistry</i>. 2016;116(15):1160-1165. doi:<a href="https://doi.org/10.1002/qua.25150">10.1002/qua.25150</a>
  apa: Partovi-Azar, P., Berg, M., Sanna, S., &#38; Kühne, T. D. (2016). Improved
    parameterization of the quantum harmonic oscillator model based on localized wannier
    functions to describe Van der Waals interactions in density functional theory.
    <i>International Journal of Quantum Chemistry</i>, <i>116</i>(15), 1160–1165.
    <a href="https://doi.org/10.1002/qua.25150">https://doi.org/10.1002/qua.25150</a>
  bibtex: '@article{Partovi-Azar_Berg_Sanna_Kühne_2016, title={Improved parameterization
    of the quantum harmonic oscillator model based on localized wannier functions
    to describe Van der Waals interactions in density functional theory}, volume={116},
    DOI={<a href="https://doi.org/10.1002/qua.25150">10.1002/qua.25150</a>}, number={15},
    journal={International Journal of Quantum Chemistry}, author={Partovi-Azar, Pouya
    and Berg, Matthias and Sanna, Simone and Kühne, Thomas D.}, year={2016}, pages={1160–1165}
    }'
  chicago: 'Partovi-Azar, Pouya, Matthias Berg, Simone Sanna, and Thomas D. Kühne.
    “Improved Parameterization of the Quantum Harmonic Oscillator Model Based on Localized
    Wannier Functions to Describe Van Der Waals Interactions in Density Functional
    Theory.” <i>International Journal of Quantum Chemistry</i> 116, no. 15 (2016):
    1160–65. <a href="https://doi.org/10.1002/qua.25150">https://doi.org/10.1002/qua.25150</a>.'
  ieee: P. Partovi-Azar, M. Berg, S. Sanna, and T. D. Kühne, “Improved parameterization
    of the quantum harmonic oscillator model based on localized wannier functions
    to describe Van der Waals interactions in density functional theory,” <i>International
    Journal of Quantum Chemistry</i>, vol. 116, no. 15, pp. 1160–1165, 2016.
  mla: Partovi-Azar, Pouya, et al. “Improved Parameterization of the Quantum Harmonic
    Oscillator Model Based on Localized Wannier Functions to Describe Van Der Waals
    Interactions in Density Functional Theory.” <i>International Journal of Quantum
    Chemistry</i>, vol. 116, no. 15, 2016, pp. 1160–65, doi:<a href="https://doi.org/10.1002/qua.25150">10.1002/qua.25150</a>.
  short: P. Partovi-Azar, M. Berg, S. Sanna, T.D. Kühne, International Journal of
    Quantum Chemistry 116 (2016) 1160–1165.
date_created: 2019-09-16T12:52:43Z
date_updated: 2022-01-06T06:51:31Z
department:
- _id: '304'
doi: 10.1002/qua.25150
intvolume: '       116'
issue: '15'
keyword:
- Wannier orbitals
- Van der Waals interactions
- density functional theory
- quantum harmonic oscillator
language:
- iso: eng
page: 1160-1165
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: International Journal of Quantum Chemistry
publication_status: published
status: public
title: Improved parameterization of the quantum harmonic oscillator model based on
  localized wannier functions to describe Van der Waals interactions in density functional
  theory
type: journal_article
user_id: '71692'
volume: 116
year: '2016'
...