Hi Oukahou & others
An approach we have had some success with, depending on the possible
states you are trying to distinguish, is to look at the spin density
around a nucleus. That is much more sensitive to formal oxidation than
the charge density. But YMMV.
Ciao
Terry
On Tue, 2021-02-09 at
some references that might help
https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.108.166403
https://journals.aps.org/prx/abstract/10.1103/PhysRevX.10.041031
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.9b00281
On 09/02/2021 19:59, Offermans Willem wrote:
Hi Oukahou and Quantum
Hi Oukahou and Quantum Espresso friends,
If you look for a method to give you the oxidation state you want, then
I would stop looking and take the oxidation state you want.
However, if a method gives you a certain oxidation state, then this is
the oxidation state you obtained under certain
Hello QE-users,
I am working on lithium ion batteries specially on cathode materials. For
instance, I am doing a simulation on the active material LiMnPO4, and I
want to calculate the oxidation state of the Mn-atom in LiMnPO4. I would be
grateful if anyone can help to figure out the oxidation
