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6
votes
1answer
170 views

Ground state oxidation potential and Ionization potential from density functional theory (DFT)

Can someone please tell me how to calculate the ground state oxidation potential (GSOP)? I understand that according to Koopmans' theorem, the negative of HOMO can be considered as the GSOP. Is there ...
4
votes
0answers
75 views

Signs of Exchange and Correlation Potentials

The exchange and correlation potentials refer to those defined in density functional theory. (See also http://en.wikipedia.org/wiki/Local-density_approximation) Define the exchange potential as $V_{x}...
3
votes
1answer
229 views

DFT Calculations, Atomic Ionization Potentials — Which Exchange-Correlation Functional to Use, to Preserve Koopmans Theorem?

I have a program which can perform density-functional calculations for atoms, given a density functional. Of course the simplest form of exchange potential to use is one relevant for a uniform ...