About calculating macro quantity using DFT ?
Tianshu Jiang in Beijing
jts2t... at gmail.com
Thu Jun 7 12:42:35 UTC 2018
I have been studying with CP2K for over 6 months, and consistently received
help from different people.
My specialty locates in calculation mathematics, so for the complex
chemical process or physical process, I did not figure it out to be honest.
I leaned the basic DFT theory and knew the fundamental area. As for the use
CP2K, I can understand the meaning and do some simple calculation.
Now I need to calculate some macro quantity for graphene based on DFT, such
as permittivity or absorption coefficient. Of course, some other methods,
Monte Carlo simulation or molecular dynamics, can be use to calculate the macro
quantity more easily, but I must use DFT.
I have looked all over the tutorial on official website, but there is
rarely a similar example.
Therefore, I want to ask you for help. Which macro quantities can be
simulated using CP2K ? Or have you ever calculated some macro quantities ?
Thanks for your kind reply !
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