Questions tagged [dispersion-correction]

Questions related to corrections due to dispersion effects in matter modeling.

Filter by
Sorted by
Tagged with
5
votes
0answers
30 views

Cutoff length for vdW correction in DFT calculation

In classical MD simulations of lattice structures, whenever we are trying to incorporate vdW corrections to the atomic force calculation, we need to set up cutoff length beyond which the vdW ...
8
votes
1answer
69 views

How might inclusion of a Grimme dispersion correction influence a simulation of a dense liquid that is not water?

I adapted an example first-principles water simulation to do simulations of liquid SiO2, but did not know what I was doing and did not remove a Grimme dispersion correction term. It would be great to ...
6
votes
1answer
181 views

Keesom and Debye forces in DFT

Do van der Waals corrected DFT functionals include Keesom and Deby corrections too or just London dispersion? Because when I look at these methods in detail, I see that there is just an attempt to ...
6
votes
0answers
56 views

Should I add vdW interaction to estimate chemical potential of metallic elements?

I am considering layered oxides $\ce{LiCoO2}$. Previous papers suggested that vdW interaction should be added to get lattice parameters closer to experimental data. I would like to dope other elements ...
14
votes
5answers
750 views

Are dispersion correction methods for DFT (such as D3) useful for geometry optimization?

For what I know the DFT-D3 method or similar corrections that take into account dispersion effect, add this type of contribution through calculation of atom pairwise interactions at the end of an ...
8
votes
1answer
70 views

Calculation of dispersion energies for organometallic complexes with Gaussian

I've tried to calculate dispersion energies of some organometallic complexes with the Gaussian software using WB97XD/Gen (...
4
votes
0answers
66 views

What are the TS, MBD keywords for new (5.4.+) VASP versions? [closed]

I tried IVDW = 2202 for MBD as mentioned on the website but I got the following error: ...
9
votes
1answer
158 views

SCAN-RVV10 geometry optimization

I'm using SCAN-RVV10 to optimize the hexagonal-BN but the optimized geometry doesn't look true as the calculated interlayer distance is far smaller than the experimental value(exp=3.35 Aangstrom, calc=...
5
votes
1answer
96 views

Dispersion correction and band structure

Let's say I optimized geometry with PBE+D3. I want to carry out band structure calculation with HSE06, should I add the dispersion correction to the band structure calculation or not? I tried both and ...
9
votes
1answer
97 views

How does MBD (MBD-NL) differ from DFT-TS?

Is anyone familiar with Tkatchenko's new MBD-NL method? How does it differ from DFT-TS? I couldn't understand everything from the paper.
10
votes
2answers
164 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
130 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 ...
14
votes
1answer
588 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 ...
22
votes
2answers
266 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_{\...