Accurate and Efficient Method for Many-Body van der Waals Interactions

Tkatchenko, Alexandre; DiStasio, Robert A.; Car, Roberto; Scheffler, Matthias

doi:10.1103/PhysRevLett.108.236402

Title: Accurate and Efficient Method for Many-Body van der Waals Interactions

Full Record
Other Related Research

Authors:: Tkatchenko, Alexandre; DiStasio, Robert A.; Car, Roberto; Scheffler, Matthias

Publication Date:: Thu Jun 07 00:00:00 EDT 2012

Sponsoring Org.:: USDOE

OSTI Identifier:: 1103504

Resource Type:: Published Article

Journal Name:: Physical Review Letters

Additional Journal Information:: Journal Volume: 108; Journal Issue: 23; Journal ID: ISSN 0031-9007

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    Tkatchenko, Alexandre, DiStasio, Robert A., Car, Roberto, and Scheffler, Matthias. Accurate and Efficient Method for Many-Body van der Waals Interactions.  United States: N. p., 2012. 
Web.  doi:10.1103/PhysRevLett.108.236402.

Copy to clipboard


                    Tkatchenko, Alexandre, DiStasio, Robert A., Car, Roberto, & Scheffler, Matthias. Accurate and Efficient Method for Many-Body van der Waals Interactions.  United States.  https://doi.org/10.1103/PhysRevLett.108.236402

Copy to clipboard


                    Tkatchenko, Alexandre, DiStasio, Robert A., Car, Roberto, and Scheffler, Matthias. Thu .  
"Accurate and Efficient Method for Many-Body van der Waals Interactions".  United States.  https://doi.org/10.1103/PhysRevLett.108.236402.

Copy to clipboard


                    
@article{osti_1103504,

  title        = {Accurate and Efficient Method for Many-Body van der Waals Interactions},

  author       = {Tkatchenko, Alexandre and DiStasio, Robert A. and Car, Roberto and Scheffler, Matthias},

  abstractNote = {},

  doi          = {10.1103/PhysRevLett.108.236402},

  journal      = {Physical Review Letters},

  number       = 23,

  volume       = 108,

  place        = {United States},

  year         = {Thu Jun 07 00:00:00 EDT 2012},

  month        = {Thu Jun 07 00:00:00 EDT 2012}

}

Copy to clipboard

Journal Article:

Free Publicly Available Full Text

Publisher's Version of Record
https://doi.org/10.1103/PhysRevLett.108.236402

Other availability

Search WorldCat to find libraries that may hold this journal

Citation Metrics:

Cited by: 141 works

Citation information provided by
Web of Science

Save / Share:

Export Metadata

Save to My Library

Similar Records in DOE PAGES and OSTI.GOV collections:

Density functional theory strongly overestimates van der Waals type many-body interactions.

Journal Article von Lilienfeld-Toal, Otto Anatole ; Tkatchenko, Alexandre - Physical Review Letters

Abstract not provided.
Supermolecular approach to many-body dispersion interactions in weak van der Waals complexes: He, Ne, and Ar trimers

Journal Article Chalasinski, G ; Szczesniak, M M ; Kendall, R A - Journal of Chemical Physics; (United States)

Using the diagrammatic many-body perturbation theory, various three-body dispersion terms that appear in the intermolecular Moller--Plesset perturbation theory (MPPT) are identified and classified with regard to the effects of intramonomer electron correlation on the dispersion term. Via the connection with the supermolecular MPPT, it is demonstrated how the leading dispersion nonadditivities arise within supermolecular calculations that employ MPPT or coupled cluster formalisms. The numerical calculations for He[sub 3], Ne[sub 3], and Ar[sub 3] in triangular geometries fully confirm theoretical predictions. The calculated values of dispersion nonadditivity clearly show that the coupled cluster theory with single, double, and noniterative triple excitationsmore »« less
https://doi.org/10.1063/1.468078
Collective many-body van der Waals interactions in molecular systems

Journal Article DeStasio, Jr., R.A. ; von Lilienfeld, O. A. ; Tkatchenko, A. - Proceedings of the National Academy of Sciences of the United States of America
https://doi.org/10.1073/pnas.1208121109
Toward transferable interatomic van der Waals interactions without electrons: The role of multipole electrostatics and many-body dispersion

Journal Article Bereau, Tristan ; Lilienfeld, O. Anatole von - Journal of Chemical Physics

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 highlightmore »« less
https://doi.org/10.1063/1.4885339
Convergence of the many-body expansion of interaction potentials: From van der Waals to covalent and metallic systems

Journal Article Hermann, Andreas ; Krawczyk, Robert P ; Lein, Matthias ; ... - Physical Review. A

The many-body expansion of the interaction potential between atoms and molecules is analyzed in detail for different types of interactions involving up to seven atoms. Elementary clusters of Ar, Na, Si, and, in particular, Au are studied, using first-principles wave-function- and density-functional-based methods to obtain the individual n-body contributions to the interaction energies. With increasing atom number the many-body expansion converges rapidly only for long-range weak interactions. Large oscillatory behavior is observed for other types of interactions. This is consistent with the fact that Au clusters up to a certain size prefer planar structures over the more compact three-dimensional Lennard-Jones-typemore »« less
https://doi.org/10.1103/PHYSREVA.76.013202

Similar Records