FukuiGrid: A Python code for c-DFT in solid-state chemistry

It focuses on chemical reactivity descriptors from Conceptual Density-Functional Theory (c-DFT) and enables the calculation of Fukui functions through methods such as finite differences and interpolation. FukuiGrid addresses the challenges associated with periodic boundary conditions when calculating the electrostatic potential of a Fukui function (known as the Fukui potential) by integrating various corrections to alleviate the compensating background of charge.

These corrections include the electrode approach and self-consistent potential correction as post-processing techniques. This package is compatible with VASP outputs and specifically designed to study the reactivity of surfaces and adsorbates. It generates surface reactivity maps and provides insights into adsorption site preferences, as well as regions prone to electron donation or withdrawal.