core hole
Posted: Wed Oct 03, 2012 3:31 pm
Dear All,
I would like to model core hole spectrum (type of X-ray photoemission spectrum) for a specific compound that contain a lanthanoid. I wanted to create a core hole by removing a specific electron and would like to understand how the electronic states arrange themselves.
I do this for molecules by using QM codes that uses localized basis sets. I too see some literature that it can be done using plane waves.
I wanted to know if it can be simulated using VASP.
If so could you pls help to identify some literature and detailed procedure of how it can be done using VASP.
K
I would like to model core hole spectrum (type of X-ray photoemission spectrum) for a specific compound that contain a lanthanoid. I wanted to create a core hole by removing a specific electron and would like to understand how the electronic states arrange themselves.
I do this for molecules by using QM codes that uses localized basis sets. I too see some literature that it can be done using plane waves.
I wanted to know if it can be simulated using VASP.
If so could you pls help to identify some literature and detailed procedure of how it can be done using VASP.
K