We implemented an implicit solvation model that describes the effect of electrostatics, cavitation, and dispersion on the interaction between a solute and solvent into the plane-wave DFT code VASP. Our implementation provides a computationally efficient means to calculate the effects of solvation on molecules and crystal surfaces as well as reaction barriers. The strength of our solvation model implementation is its capability to handle large periodic systems such as metal and semiconductor surfaces and its interoperability with standard ultrasoft pseudopotential and projector-augmented wave potential libraries. The software is freely available as a patch to the original VASP code.

For the latest version of code and documentation, please see our group’s GitHub page:

Developers: Kiran Mathew and Richard G. Hennig

Collaborators: Ravishankar Sundararaman, Kendra Letchworth-Weaver, Tomas A. Arias

© 2014 Richard Hennig