CP2K Open Source Molecular Dynamics

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Charge density difference analysis takes the difference between charge densities of the system of interest and a reference one and plots charge redistribution due to chemical bonds.

$\Delta \rho = \rho_{AB} - \rho_{A} - \rho_{B}$

where $\rho_{AB}$ is the total charge (or electron) density of the whole system, $\rho_{A}, \rho_{B}$ are the density of the corresponding isolated system.

It requires three single-point calculations of system AB, A, and B to print the electron density or total density.