2025/07/23 by Jakob Filser, Edan Bainglass, Filser, Jakob +5 · 1 voice
Chemical Engineering · Engineering · Physics and Astronomy · #Advanced Chemical Physics Studies #Catalysis and Oxidation Reactions #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Molecular Junctions and Nanostructures #physics.comp-ph
paper · pdf · doi:10.48550/arxiv.2507.17672
openalex publication_date 2025/07/23 · arxiv published 2025/07/23 · arxiv updated 2025/10/08 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
Recent advances in continuum embedding models have enabled the incorporation of solvent and electrolyte effects into density functional theory (DFT) simulations of material surfaces, significantly benefiting electrochemistry, catalysis, and other applications. To extend the simulation of diverse systems and properties, the implementation of continuum embedding models into the Environ library adopts a modular programming paradigm, offering a flexible interface for communication with various DFT programs. The speed and scalability of the current implementation rely on a smooth definition of the key physical properties of the atomistic system, in particular of its electronic density. This has hindered the coupling of Environ with all-electron simulation packages, as the sharp electron density peaks near atomic nuclei are difficult to represent on regular grids. In this work, we introduce a novel smoothing scheme that transforms atom-centered electron densities into a regular grid representation while preserving the accuracy of electrostatic calculations. This approach enables a minimal and generic interface, facilitating seamless interoperability between Environ and all-electron DFT programs. We demonstrate this development through the coupling of Environ with the FHI-aims package and present benchmark simulations that validate the proposed method.