[Pw_forum] decomposition of dispersive forces by atoms

[Christoph Wolf(신소재공학과)]

Dear all!

Is it possible to separate forces on an atom-to-atom basis (A-B, A-C, B-C, in a compound with atomic species A,B,C, for example)?

Grimme-D2 seems to describe a H-bonding phenomena quite well (judging from the orientation of H---Br) but being able to actually read the force (from tprnfor) would be immensely helpful. I have seen a previous working using VASP:

“In this work, these are accounted for by adding pairwise dispersion interactions, computed using the plane wave implementa- tion of the Tkatchenko−Scheffler (TS) pairwise dispersion scheme  to the PBE results. In this approach, which we denote as PBE+vdWTS in the following, the PBE-computed total energy of the system is augmented by pairwise vdW energies EvdW AB calculated for each atomic pair AB using vdW […]” (Egger et al., J. Phys. Chem. Lett. 2014, 5, 2728−2733)

And I am curious if QE can do something similar!

Thank you in advance for any helpful advice!

Yours,
Chris

Christoph Wolf
Postech university, dep. Materials Science and Engineering
Pohang, Gyungbuk, Republic of Korea
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