Article (Scientific journals)
Quantum Drude oscillators coupled with Coulomb potential as an efficient model for bonded and non-covalent interactions in atomic dimers
DITTE, Matej; BARBORINI, Matteo; TKATCHENKO, Alexandre
2024In Journal of Chemical Physics, 160 (9), p. 094309
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Abstract :
[en] The quantum Drude oscillator (QDO) model has been widely used as an efficient surrogate to describe the electric response properties of matter as well as long-range interactions in molecules and materials. Most commonly, QDOs are coupled within the dipole approximation so that the Hamiltonian can be exactly diagonalized, which forms the basis for the many-body dispersion method [Phys. Rev. Lett. 108, 236402 (2012)]. The dipole coupling is efficient and allows us to study non-covalent many-body effects in systems with thousands of atoms. However, there are two limitations: (i) the need to regularize the interaction at short distances with empirical damping functions and (ii) the lack of multipolar effects in the coupling potential. In this work, we convincingly address both limitations of the dipole-coupled QDO model by presenting a numerically exact solution of the Coulomb-coupled QDO model by means of quantum Monte Carlo methods. We calculate the potential-energy surfaces of homogeneous QDO dimers, analyzing their properties as a function of the three tunable parameters: frequency, reduced mass, and charge. We study the coupled-QDO model behavior at short distances and show how to parameterize this model to enable an effective description of chemical bonds, such as the covalent bond in the H2 molecule.
Research center :
ULHPC - University of Luxembourg: High Performance Computing
Disciplines :
Physics
Author, co-author :
DITTE, Matej  ;  University of Luxembourg > Faculty of Science, Technology and Medicine (FSTM) > Department of Physics and Materials Science (DPHYMS)
BARBORINI, Matteo ;  University of Luxembourg > Faculty of Science, Technology and Medicine (FSTM) > HPC Platform
TKATCHENKO, Alexandre ;  University of Luxembourg > Faculty of Science, Technology and Medicine (FSTM) > Department of Physics and Materials Science (DPHYMS)
External co-authors :
no
Language :
English
Title :
Quantum Drude oscillators coupled with Coulomb potential as an efficient model for bonded and non-covalent interactions in atomic dimers
Publication date :
06 March 2024
Journal title :
Journal of Chemical Physics
ISSN :
0021-9606
eISSN :
1089-7690
Publisher :
American Institute of Physics, New York, Us ny
Volume :
160
Issue :
9
Pages :
094309
Peer reviewed :
Peer Reviewed verified by ORBi
European Projects :
HE - 101054629 - FITMOL - Field-Theory Approach to Molecular Interactions
FnR Project :
INTER/DFG/18/12944860
Funders :
Union Européenne [BE]
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since 06 March 2024

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