Author Topic: Excited states for periodic boundary conditions?  (Read 758 times)

ander210

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Excited states for periodic boundary conditions?
« on: October 21, 2019, 07:15:32 pm »
I have a crystal structure for which I need to calculate the excitation energies at various crystallographic sites. Is there any way to combine periodic boundary conditions with a method that yields excited states? Or am I better off using a large supercell with non-periodic boundaries?

Thanks

Marek Sierka

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Re: Excited states for periodic boundary conditions?
« Reply #1 on: October 22, 2019, 07:55:33 pm »
Unfortunately, excited states are not yet implemented for periodic boundary conditions.