A Density-Based Approach to Decompose Interaction Energies and Generate Descriptors in Periodic Systems.

ABSTRACT: We discuss the use of a density-based energy decomposition analysis (EDA) scheme, which we call the pawEDA approach, for partitioning interaction energies computed in periodic chemical systems. The method requires the use of the projector augmented wave (PAW) scheme to treat the behavior of the variational electron orbitals near the atomic nuclei, and it functions by generating a "promolecule" whose (smoothed) valence pseudoorbitals reproduce the same valence electron density as the superposition of the underlying fragments. This construction mimics the behavior of some previously published EDA schemes, particularly that of the DEDA method, which was the first scheme to build a promolecule from density-based constraints. The pawEDA scheme effectively creates a two-step transformation from

SUBMITTER: Niedzielski G 

PROVIDER: S-EPMC12424162 | biostudies-literature | 2025 Sep

REPOSITORIES: biostudies-literature