Many-Body van der Waals Interactions between Graphitic Nanostructures

2010 ◽  
Vol 1 (9) ◽  
pp. 1356-1362 ◽  
Author(s):  
Yaroslav V. Shtogun ◽  
Lilia M. Woods
Keyword(s):  
Van Der Waals ◽  
Van Der Waals Interactions ◽  
Many Body

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

2012 ◽  
Vol 108 (23) ◽  
Author(s):  
Alexandre Tkatchenko ◽  
Robert A. DiStasio ◽  
Roberto Car ◽  
Matthias Scheffler
Keyword(s):  
Efficient Method ◽  
Van Der Waals ◽  
Van Der Waals Interactions ◽  
Many Body

scholarly journals Analytical nuclear gradients for the range-separated many-body dispersion model of noncovalent interactions

2016 ◽  
Vol 7 (3) ◽  
pp. 1712-1728 ◽  
Author(s):  
Martin A. Blood-Forsythe ◽  
Thomas Markovich ◽  
Robert A. DiStasio ◽  
Roberto Car ◽  
Alán Aspuru-Guzik
Keyword(s):  
Noncovalent Interactions ◽  
Dispersion Model ◽  
Van Der Waals ◽  
Van Der Waals Interactions ◽  
Many Body ◽  
The Many

This work develops analytical forces for the many-body dispersion model of collective van der Waals interactions.

scholarly journals Benchmarking Several van der Waals Dispersion Approaches for the Description of Intermolecular Interactions

2018 ◽  
Author(s):  
Julien Claudot ◽  
Won June Kim ◽  
Anant Dixit ◽  
Hyungjun Kim ◽  
Tim Gould ◽  
...  
Keyword(s):  
Van Der Waals ◽  
Chem Phys ◽  
Binding Energies ◽  
Van Der Waals Interactions ◽  
Density Functionals ◽  
Many Body ◽  
Blind Test ◽  
Molecular Systems ◽  
Test Sets ◽  
The Many

Seven methods, including three van der Waals density functionals (vdW-DFs) and four different variants of the Tkatchenko-Scheffler (TS) methods, are tested on the A24, L7, and Taylor <i>et al.</i>'s "blind" test sets. It is found that for these systems, the vdW-DFs perform better that the TS methods. In particular, the vdW-DF-cx functional gives binding energies that are the closest to the reference values, while the many body correction of TS does not always lead to an improvement in the description of molecular systems. In light of these results, several directions for further improvements to describe van der Waals interactions are discussed.<br><br>Published as <i>J. Chem. Phys.</i> <b>148</b>, 064112 (2018)<br>

Beyond-dipole van der Waals contributions within the Many-Body Dispersion framework

2021 ◽  
Author(s):  
Dario Massa ◽  
Alberto Ambrosetti ◽  
Pier Luigi Silvestrelli
Keyword(s):  
Density Functional ◽  
Large Scale ◽  
Local Density ◽  
Van Der Waals ◽  
Van Der Waals Interactions ◽  
Many Body ◽  
Full Account ◽  
Local Density Functional Theory ◽  
Body Level ◽  
The Many

Abstract By introducing a suitable range-separation of the Coulomb coupling in analogy to [A. Ambrosetti et al. JCP 140, 18A508 (2014)], here we extend the Many-Body Dispersion (MBD) approach to include beyond-dipole van der Waals interactions at a full many-body level, in combination with semi-local density functional theory. A reciprocal-space implementation is further introduced in order to efficiently treat periodic systems. Consistent reliability is found frommolecular dimers to large supramolecular complexes and two-dimensional systems. The large weight of both many-body effects and multipolar terms illustrates how a correct description of vdW forces in large-scale systems requires full account of both contributions, beyond standard pairwise dipolar approaches.

scholarly journals Benchmarking Several van der Waals Dispersion Approaches for the Description of Intermolecular Interactions

2018 ◽  
Author(s):  
Julien Claudot ◽  
Won June Kim ◽  
Anant Dixit ◽  
Hyungjun Kim ◽  
Tim Gould ◽  
...  
Keyword(s):  
Intermolecular Interactions ◽  
Van Der Waals ◽  
Binding Energies ◽  
Van Der Waals Interactions ◽  
Density Functionals ◽  
Many Body ◽  
Blind Test ◽  
Molecular Systems ◽  
Test Sets ◽  
The Many

Seven methods, including three van der Waals density functionals (vdW-DFs) and four different variants of the Tkatchenko-Scheffler (TS) methods, are tested on the A24, L7, and Taylor <i>et al.</i>'s "blind" test sets. It is found that for these systems, the vdW-DFs perform better that the TS methods. In particular, the vdW-DF-cx functional gives binding energies that are the closest to the reference values, while the many body correction of TS does not always lead to an improvement in the description of molecular systems. In light of these results, several directions for further improvements to describe van der Waals interactions are discussed.<br>

Sign in / Sign up

Export Citation Format

Share Document