Questions tagged [dispersion-correction]
Questions related to corrections due to dispersion effects in matter modeling.
5
questions
8
votes
0answers
39 views
How does MBD (MBD-NL) differ from DFT-TS?
Is anyone familiar with the Tkatchenko's new MBD-NL method? How does it differ from DFT-TS? I couldn't understand everything from the paper.
10
votes
2answers
159 views
Band structure with additive dispersion methods
Let's say I optimized geometry with PBE+D3, does it matter if I make single point bandstructure calculation with just PBE or PBE+D3 since D3 is a additive method.
5
votes
1answer
73 views
Best vdW correction functional for transition metal dichalcogenides
For relaxation of transition metal dichalcogenides (e.g.: WS2) using the VASP code, what is the best choice for vdW correction method (e.g.: DFT-D2, DFT-D3 or optB88-vdW) that can give you good ...
15
votes
1answer
379 views
Difference between Van der Waals (DFT-D and DFT-D3) corrections in ab-initio calculations
In Kohn-Sham DFT calculations, Van der Waals corrections are often implemented in the structure optimization calculations because the typical functionals such as LDA and GGA are found to not treat ...
23
votes
2answers
232 views
What are the different ways of calculating dispersion constants?
There are many different dispersion corrections out there. The most famous is D3 [1] (and the new D4 [2]), but there's probably other approaches too. The dispersion energy can be written as:
$$
E_{\...
