[Pw_forum] Zero Point Energy

[Francesco Pelizza]

Hello Dear Community,


I was investigating the Zero point energy calculation calculating 
phonons with QE and extracting vibrational frequencies with dynmat.x.

Between academic books and scientific papers, in my understanding what 
is needed to calculate ZPE are the vibrational frequencies of my system.

Then I can calculate

ZPE = (h*w)/2

where:

h= planck constant

w = vibrational frequency of one mode

and recursively summing all ZPEs for all modes to get the ZPE of the system.


Between other papers work, I also find good agreement.


But my question to you much more experienced researcher....is that 
completely correct?

Is something missing?


Thank you


Francesco

University of Strathclyde