Skip to main content

Atomic Charge Transfer (Bader)

Current status: READY

Quantum Studio defines pseudopotential-referenced net atomic charge as

qi=Zval,i−NBader,i.q_i = Z_{\mathrm{val},i} - N_{\mathrm{Bader},i}.
  • Positive qiq_i means electron deficiency.
  • Negative qiq_i means electron accumulation.

Atomic Charge Transfer is a derived result from the same Bader result; it does not rerun Bader.