[Pw_forum] First Principles Electrode Capacity Estimation

[Yaser Rehem]

To those using pwscf for first principles electrochemistry:

I've been looking through the literature to see if anyone has been  
able to use DFT to estimate reversible intercalation electrode  
capacity.  I've found DFT applied to the estimation of average  
voltage, stability, diffusivity,... but not capacity.

Can anyone point me to literature that deals with first principles  
capacity estimation; or is this work still to be done?

Thank you,

-Yaser Rehem
Rehem Research & Consulting