How to calculate the grand potential of charged system with vaspsol?

henniggroup / VASPsol

Solvation model for the plane wave DFT code VASP.

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How to calculate the grand potential of charged system with vaspsol? #59

Closed MSJavaScript closed 2 years ago

MSJavaScript commented 2 years ago

It seem that the correct formula is Ω = F+(N-N0)U F = E(DFT) + (N0 - N) FERMI_SHIFT where N is the number of electrons of charged system, N0 is the number of electrons of neutral system. U is the work function. However, dF/dN = E(fermi) - FERMI_SHIFT = E(fermi) + E(vac), Here E(fermi) and E(vac) are fermi energy and vacuum level, it is not -U (-U = E(fermi) - E(vac) ).

MSJavaScript commented 2 years ago

I find a papar which discusses this in detail with the help of GPAW's authors. https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/cphc.201900536