[Pw_forum] computing different energies (dispersion/electron attraction/repulsion/polarization) from total QE energy

Evren Ataman ataman.evren at gmail.com
Wed Aug 2 10:41:21 CEST 2017

Hello Gangotri

I can answer one of your questions.
If you use DFT-D2 (I do not have experience with DFT-D3, but assume it is
similar) add on in QE to include the dispersion interaction then you can
calculate the contribution of dispersion interaction to adsorption
(binding) energy.
What you need to do is to use the formula that is used to calculate
adsorption energy but instead of total energy of different systems just use
dispersion contribution.
But keep in mind that the exact value of dispersion contribution has "no
real physical meaning" as Grimme himself says (J. Comput. Chem. 25, 1463).
Therefore use the numbers with caution.

You can have a look at the papers where we have taken a similar approach.


Evren Ataman
University of Copenhagen

On 1 August 2017 at 22:47, gangotri dey <holyriver6 at gmail.com> wrote:

> Dear all,
> I am computing the binding energies for few drug molecules on MnO2
> surface. In order to support my observation for various trends in binding
> energies, I need to quantify the energies in terms of energies that are
> coming from dispersion interaction, electron repulsion, attraction,
> polarization energies etc. I was wondering if there is any method in QE
> that can help me to get this data. I know this can be done in
> Gaussian code. However, I am interested to know if this can be done in
> plane wave codes like QE.
> *Thank you*
> *Gangotri Dey*
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> Pw_forum at pwscf.org
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