DOI: 10.1063/1.4885339. Toward transferable interatomic van der Waals interactions without electrons: The role of multipole electrostatics and many-body dispersion

Toward transferable interatomic van der Waals interactions without electrons: The role of multipole electrostatics and many-body dispersion

10.1063/1.4885339

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

We estimate polarizabilities of atoms in molecules without electron density, using a Voronoi tesselation approach instead of conventional density partitioning schemes. The resulting atomic dispersion coefficients are calculated, as well as many-body dispersion effects on intermolecular potential energies. We also estimate contributions from multipole electrostatics and compare them to dispersion. We assess the performance of the resulting intermolecular interaction model from dispersion and electrostatics for more than 1300 neutral and charged, small organic molecular dimers. Applications to water clusters, the benzene crystal, the anti-cancer drug ellipticine—intercalated between two Watson-Crick DNA base pairs, as well as six macro-molecular host-guest complexes highlight the potential of this method and help to identify points of future improvement. The mean absolute error made by the combination of static electrostatics with many-body dispersion reduces at larger distances, while it plateaus for two-body dispersion, in conflict with the common assumption that the simple 1/R6 correction will yield proper dissociative tails. Overall, the method achieves an accuracy well within conventional molecular force fields while exhibiting a simple parametrization protocol.

Bibliography

Bereau, T., & von Lilienfeld, O. A. (2014). Toward transferable interatomic van der Waals interactions without electrons: The role of multipole electrostatics and many-body dispersion. The Journal of Chemical Physics, 141(3).

Authors 2

Tristan Bereau (first)
O. Anatole von Lilienfeld (additional)

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Dates

Type	When
Created	11 years, 1 month ago (July 16, 2014, 9:43 a.m.)
Deposited	2 years, 1 month ago (June 25, 2023, 10:27 p.m.)
Indexed	3 weeks, 3 days ago (July 30, 2025, 7:04 a.m.)
Issued	11 years, 1 month ago (July 15, 2014)
Published	11 years, 1 month ago (July 15, 2014)
Published Online	11 years, 1 month ago (July 15, 2014)
Published Print	11 years, 1 month ago (July 21, 2014)

Funders 2

U.S. Department of Energy 10.13039/100000015
Region: Americas
gov (National government)
Labels8
1. Energy Department
2. Department of Energy
3. United States Department of Energy
4. ENERGY.GOV
5. US Department of Energy
6. USDOE
7. DOE
8. USADOE
Awards1
1. DE-AC02-06CH11357
Swiss National Science Foundation 10.13039/501100001711 Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung
Region: Europe
pri (Trusts, charities, foundations (both public and private))
Labels10
1. Schweizerischer Nationalfonds
2. Swiss National Science Foundation
3. Fonds National Suisse de la Recherche Scientifique
4. Fondo Nazionale Svizzero per la Ricerca Scientifica
5. Fonds National Suisse
6. Fondo Nazionale Svizzero
7. Schweizerische Nationalfonds
8. SNF
9. SNSF
10. FNS
Awards2
1. PPOOP2_138932
2. 200021-117810

BibTeX

@article{Bereau_2014, title={Toward transferable interatomic van der Waals interactions without electrons: The role of multipole electrostatics and many-body dispersion}, volume={141}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.4885339}, DOI={10.1063/1.4885339}, number={3}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Bereau, Tristan and von Lilienfeld, O. Anatole}, year={2014}, month=jul }

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    "published-print": {
      "date-parts": [
        [
          2014,
          7,
          21
        ]
      ]
    }
  },
  "URL": "http://dx.doi.org/10.1063/1.4885339",
  "relation": {},
  "ISSN": [
    "0021-9606",
    "1089-7690"
  ],
  "subject": [],
  "published-other": {
    "date-parts": [
      [
        2014,
        7,
        21
      ]
    ]
  },
  "published": {
    "date-parts": [
      [
        2014,
        7,
        15
      ]
    ]
  },
  "article-number": "034101"
}