NESS solvation model published in J. Chem. Phys.

NESS capacitance

R. Sundararaman, K. Letchworth Weaver and K. A. Schwarz, “Improving Accuracy of Electrochemical Capacitance and Solvation Energetics in First-Principles Calculations”, J. Chem. Phys. 148, 144105 (2018) (Preprint: arXiv:1801.07705)

Capturing electrochemical capacitance in practical first-principles calculations of electrochemical systems is extremely important for accurately predicting electrocatalytic reaction mechanisms, but so far remains a challenge. In this paper, we construct the Nonlinear Electrochemical Soft-Sphere (NESS) solvation model, which is the first DFT solvation model that captures all qualitative features in the electrochemical capacitance of metal surfaces in non-adsorbing aqueous electrolytes, as shown above. By using an atomic-sphere-based parametrization, this model can simultaneously remain accurate for metal surfaces, molecules and ions.

(This general purpose solvation model is now available in JDFTx through command pcm-variant SoftSphere)