3 papers
physics.chem-ph2026
Vibrational frequencies and stark tuning rate with continuum electro-chemical models and grand canonical density functional theory
Mouyi Weng, Nicéphore Bonnet, Oliviero Andreussi +1
Simulating electrochemical interfaces using density functional theory (DFT) requires incorporating the effects of electrochemical potential. The electrochemical potential acts as a…
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.chem-ph2024
Density-Functionalized QM/MM Delivers Chemical Accuracy For Solvated Systems
Xin Chen, Jessica Martinez, Xuecheng Shao +4
We present a reformulation of QM/MM as a fully quantum mechanical theory of interacting subsystems, all treated at the level of density functional theory (DFT). For the MM subsyste…