JDFTx
A plane-wave DFT code combining electronic structure with fluid and continuum-solvation models, including fixed-potential electrochemical calculations.
Where it fits
Electrode–electrolyte interfaces, charged surfaces and grand-canonical electronic calculations.
Limits and practical considerations
Solvation-model assumptions, electrochemical reference choices and numerical convergence need explicit checks.
Licensing and access
Open source under GPL version 3 or later.
Official documentation and project