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cond-mat.mtrl-sci2025
User-defined Electrostatic Potentials in DFT Supercell Calculations: Implementation and Application to Electrified Interfaces
Samuel Mattoso, Jing Yang, Florian DeiÃenbeck +5
Introducing electric fields into density functional theory (DFT) calculations is essential for understanding electrochemical processes, interfacial phenomena, and the behavior of m…
cond-mat.mtrl-sci2025
First principles approaches and concepts for electrochemical systems
Mira Todorova, Stefan Wippermann, Jörg Neugebauer
Ab initio techniques have revolutionised the way in which theory can help practitioners to explore critical mechanisms that govern reactions or properties, and to develop new strat…