VDW SR: Difference between revisions
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{{TAG|VDW_SR}} allows to set the value of a parameter in damping functions: | {{TAG|VDW_SR}} allows to set the value of a parameter in damping functions: | ||
*Scaling <math>s_{r,6}</math> in the zero-damping function of [[DFT-D3]] ({{TAG|IVDW}}=11).{{cite|grimme:jcp:10}} | *Scaling <math>s_{r,6}</math> in the zero-damping function of [[DFT-D3]] ({{TAG|IVDW}}=11).{{cite|grimme:jcp:10}} Since VASP.6.6.0, also for the DFT-D3 implementation in the [[simple-DFT-D3]] package (for {{TAG|SDFTD3_DAMPING}}=zero or mzero). | ||
*Scaling <math>s_{R}</math> in the damping function of the [[Tkatchenko-Scheffler_method|Tkatchenko-Scheffler]] method.{{cite|tkatchenko:prl:09}} | *Scaling <math>s_{R}</math> in the damping function of the [[Tkatchenko-Scheffler_method|Tkatchenko-Scheffler]] method.{{cite|tkatchenko:prl:09}} | ||
*Scaling <math>\beta</math> in the damping function of the [[Many-body dispersion energy|Many-body dispersion energy]] method.{{cite|ambrosetti:jcp:14}} | |||
*TT-damping factor <math>b_0</math> in [[DDsC_dispersion_correction|DDsC]].{{cite|steinmann:jctc:11}} | *TT-damping factor <math>b_0</math> in [[DDsC_dispersion_correction|DDsC]].{{cite|steinmann:jctc:11}} | ||
== Related tags and articles == | == Related tags and articles == | ||
[[DFT-D3]], | [[DFT-D3]], | ||
[[simple-DFT-D3]], | |||
[[Tkatchenko-Scheffler_method|Tkatchenko-Scheffler method]], | [[Tkatchenko-Scheffler_method|Tkatchenko-Scheffler method]], | ||
[[Many-body dispersion energy|Many-body dispersion energy]], | [[Many-body dispersion energy|Many-body dispersion energy]], | ||
Revision as of 15:02, 29 January 2026
VDW_SR = [real]
Description: VDW_SR sets a parameter in the damping function of the DFT-D3 (zero-damping function), Tkatchenko-Scheffler and Many-body dispersion energy methods.
VDW_SR allows to set the value of a parameter in damping functions:
- Scaling [math]\displaystyle{ s_{r,6} }[/math] in the zero-damping function of DFT-D3 (IVDW=11).[1] Since VASP.6.6.0, also for the DFT-D3 implementation in the simple-DFT-D3 package (for SDFTD3_DAMPING=zero or mzero).
- Scaling [math]\displaystyle{ s_{R} }[/math] in the damping function of the Tkatchenko-Scheffler method.[2]
- Scaling [math]\displaystyle{ \beta }[/math] in the damping function of the Many-body dispersion energy method.[3]
- TT-damping factor [math]\displaystyle{ b_0 }[/math] in DDsC.[4]
Related tags and articles
DFT-D3, simple-DFT-D3, Tkatchenko-Scheffler method, Many-body dispersion energy, DDsC,
- ↑ S. Grimme, J. Antony, S. Ehrlich, and S. Krieg, J. Chem. Phys. 132, 154104 (2010).
- ↑ A. Tkatchenko and M. Scheffler, Phys. Rev. Lett. 102, 073005 (2009).
- ↑ A. Ambrosetti, A. M. Reilly, and R. A. DiStasio Jr., J. Chem. Phys. 140, 018A508 (2014).
- ↑ S. N. Steinmann and C. Corminboeuf, J. Chem. Theory Comput. 7, 3567 (2011).