bader-charge-analysis

Bader analysis computes atomic charges from DFT electron density by partitioning the continuous density into atomic basins using zero-flux surfaces, yielding per-atom charges and charge-transfer values for catalytic surfaces.

To prepare CHGCAR and AECCAR outputs for Bader charge analysis, you must perform a single-point VASP calculation with LAECHG and LCHARG enabled, ensuring consistent settings across the run.

Yes, Bader analysis can quantify charge transfer between adsorbates and metal slabs by partitioning the slab geometry electron density to compute per-atom net charges and transfer values.

Bader analysis is a direct way to analyze oxidation states of adsorbates on surfaces, as it partitions the DFT electron density into atomic basins to reveal charge redistribution and oxidation states during bond formation.

Bader charge analysis requires partitioning by zero-flux surfaces of the density gradient because this mathematical condition defines physically meaningful atomic basins, ensuring accurate per-atom charge calculations.

Bader analysis works for slab geometries and adsorbate systems in VASP by post-processing the accessible CHGCAR and AECCAR outputs to reveal charge redistribution during bond formation on catalytic surfaces.