QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: hadhemat on September 26, 2022, 12:27

Title: How to calculate exited states in ATK, knowing that ATK doesn't do TD-DFT
Post by: hadhemat 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

Title: Re: How to calculate exited states in ATK, knowing that ATK doesn't do TD-DFT
Post by: Anders Blom 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...