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Author Topic: How to calculate exited states in ATK, knowing that ATK doesn't do TD-DFT  (Read 3408 times)

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Offline hadhemat

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How to calculate exited states in ATK, knowing that ATK doesn't do TD-DFT
« on: September 26, 2022, 12:27 »
Dear ATK staff,
I need to calculate excited states for my system (ZnO-biomolecule interface). I know that ATK does not support time dependant DFT. Is there a way in ATK to calculate the excited states for my system in ATK?
Thanks
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Offline Anders Blom

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Re: How to calculate exited states in ATK, knowing that ATK doesn't do TD-DFT
« Reply #1 on: September 27, 2022, 08:36 »
Not true excited states, no. But the Kohn-Sham orbitals above the Fermi level do provide some estimate of the excited levels, even if not formally correct...
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