Dear Users, In a mono-vacancy formation energy calculation of a crystal, is it "acceptable" to place ghost basis orbitals centered at the vacancy site?
I say it's acceptable because the ghost basis orbitals will enhance the description of the electron density in the vicinity of the vacancy (and effectively corrects BSSE). Excluding the ghost orbitals can lead to a poor description of the charge distribution around the vacancy and yield inaccurate vacancy formation energies. In spite of my reasoning, I would like to humbly get the views of experienced theorists on this matter. Thank you and best regards, FG
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
