Caio L. Firme

The Zeroth‐Order Approximation as the Bridge Between LPE and LPED: Two Coulomb‐Based QTAIM Descriptors for Intra/Intermolecular Interaction Energies

The local potential energy (LPE) and local potential energy density (LPED) are Coulomb‐based QTAIM descriptors that assign interaction energies directly to individual bond critical points (BCPs), circumventing the locality limitation of global energy decomposition methods. Despite sharing the same algebraic express...