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physics.comp-ph2025
Coupling all-electron full-potential density functional theory with grid-based continuum embeddings
Jakob Filser, Edan Bainglass, Karsten Reuter +1
Recent advances in continuum embedding models have enabled the incorporation of solvent and electrolyte effects into density functional theory (DFT) simulations of material surface…
physics.comp-ph2023
Uncoupling System and Environment Simulation Cells for Fast-Scaling Modeling of Complex Continuum Embeddings
Gabriel Medrano, Edan Bainglass, Oliviero Andreussi
Continuum solvation models are becoming increasingly relevant in condensed matter simulations, allowing to characterize materials interfaces in the presence of wet electrified envi…