FukuiGrid: A Python code for c-DFT in Solid-State Chemistry

doi:10.1016/j.cpc.2025.109957

FukuiGrid: A Python code for c-DFT in Solid-State Chemistry

2025-11-27

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AI

N

Nicolás F. Barrera

J

Javiera Cabezas-Escares

DOI：10.1016/j.cpc.2025.109957

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FukuiGrid is a Python-based code that calculates Fukui functions and Fukui potentials in systems with periodic boundary conditions, making it a valuable tool for 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. FukuiGrid has been designed to make c-DFT easier for the surface chemistry community.

FukuiGrid: A Python code for c-DFT in Solid-State Chemistry

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