Towards Quantum Force Fields Using Quantum Charged Oscillators

Alexandre Tkatchenko
Department of Physics and Materials Science, University of Luxembourg, Luxembourg

Jeudi 23 Novembre 2023, 15H00
Bibiothèque du LCT, Couloir 12-13, 4^ème étage, Campus Pierre et Marie Curie

Quantum Charged (or Drude) Oscillators (QDOs) [1,2] offer a fundamental framework for future fully quantum atomistic force fields. In this talk, I will first review the concepts and theory behind coupled QDOs and the many-body dispersion (MBD) method [2,3] in particular. Then, I will demonstrate how the QDO/MBD framework is applicable to describe interatomic induction, dispersion and exchange interactions [4,5]. Finally, recent extensions to describe interatomic vdW potentials at all distances and even covalently-bonded dimers will be shown [6,7,8]. These results, taken together, elucidate the high promise of the coupled QDO framework as a fully quantum atomistic force field that can be developed as a community effort.

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References :
[1] Cipcigan et al., Rev. Mod. Phys. 2019, 91, 025003.
[2] Hermann et al., Chem. Rev. 2017, 117, 4714.
[3] Tkatchenko et al., Phys. Rev. Lett. 2012, 108, 236402.
[4] Karimpour et al., J. Phys. Chem. Lett. 2022, 13, 2197.
[5] Fedorov et al., Phys. Rev. Lett. 2018, 121, 183401.
[6] Khabibrakhmanov et al., J. Chem. Theory Comput. 2023, 19, 7895.
[7] Sarkis et al., Phys. Rev. Res. 2023, 5, 043072.
[8] Ditte et al., to be published.