My Community

I would like to build on the results of a PRL [1] in which photoexcited effects were simulated in VASP by exciting a fraction
of the valence electrons. To quote from the paper

" Here, we simplify the study by removing electrons from high-lying valence band states according to the strength of the excitation. In analogy to defect study, we used a jellium background to compensate for the loss of charge due to electron removal. "

I am curious as to how to reproduce such a system in VASP myself. In particular, removal of electrons and the introduction of compensating charge via a Jellium approach (e.g. a constant uniform charge). Can anyone give me a heads up of how to get started on such a project?

Thanks,
Paul Fons




[1] X.-B. Li, X. Q. Liu, X. Liu, D. Han, Z. Zhang, X. D. Han, H.-B. Sun, and S. B. Zhang. Role of Electronic Excitation in the Amorphization of Ge-Sb-Te Alloys. Phys. Rev. Lett., 107(1), 2011.

Dear Dr. Fons,

You can simply add the item "NELECT= number of electrons" to the INCAR. When you add more electrons than the total valence electrons, positive jellium is automatically added. In contrast, if you remove some of the electrons from the valence band, the correspoinding negative jellium automatically added.

Xianbin