[DFTB-Plus-User] Question on Background Charge Effects in Fixed-Charge Simulations

[Zhour, Kazem]

Hello,


When applying a fixed total charge to a system (e.g., via TotalCharge in the Driver block), can we assume that the resulting adsorption energies are free from spurious effects caused by background charge compensation?


I am particularly interested in whether DFTB+ introduces any implicit uniform background charge or electrostatic correction in such charged calculations, and if so, whether it impacts total energy differences such as adsorption energies.


I would appreciate any clarification or guidance on this.


Best regards,

Kazem


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20250729/6b8d5cf3/attachment.htm>