[CP2K-user] Relaxation of conduction band states

[Mikael Unge]

Hi cp2k community

I'm new to cp2k and have run my first own calculations with the code.

My main interest using cp2k is to utilzize linear scaling DFT (LS-DFT) 
methods for polymer structures, typically insulating polymer. These 
materials conduction band states are typically interchain states. I have 
previously used another LS-DFT code for this [1,2]. We have seen that 
initial guess of wavefunctions bases on atomic orbitals give wrong 
localization behavior of the conduction band states for the system we 
study. To resolve that relaxation of the conduction band states is done, in 
principle a relaxation of excited states. 

In cp2k I started using GAPW which give to delocalized states then what 
expected, LUMO and some more should localize to free volume pockets. I 
tried to resolve that using SCF_ALMO with different delocalization 
approaches, but don't the localization as expected. Please advice what is 
possible with cp2k to relax the conduction states.

Regards,
Mikael

[1] https://aip.scitation.org/doi/full/10.1063/1.4983650
[2] https://pubs.rsc.org/en/content/articlehtml/2020/cp/d0cp01130d



-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200923/dbffc46c/attachment.htm>