VDW SR: Difference between revisions
No edit summary |
No edit summary |
||
| Line 2: | Line 2: | ||
{{TAGDEF|VDW_SR|[real]}} | {{TAGDEF|VDW_SR|[real]}} | ||
Description: {{TAG|VDW_SR}} sets a parameter in the damping function of the [[DFT-D3]] (zero-damping function), [[Tkatchenko-Scheffler_method|Tkatchenko-Scheffler]] | Description: {{TAG|VDW_SR}} sets a parameter in the damping function of the [[DFT-D3]] (zero-damping function), [[Tkatchenko-Scheffler_method|Tkatchenko-Scheffler]], [[Many-body dispersion energy|Many-body dispersion energy]] and [[DDsC_dispersion_correction|DDsC]] methods. | ||
---- | ---- | ||
{{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: | ||
Revision as of 15:34, 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, Many-body dispersion energy and DDsC 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).