To describe heterogeneous solid/liquid materials interfaces we developed and implemented a new implicit solvation method for quantum Monte Carlo. The method requires neither thermodynamic sampling nor explicit solvent electrons. The method is based on a rigorous statistical treatment of the solvent and utilizes a variation theorem. Using a single empirical parameter we find the method accurately describes the solvation energies of various molecules such as formaldehyde illustrated on the right. The method is applicable to a range of challenges in materials science ranging from identifying transition states of molecules to surface reactions in liquid environments.
Developer: Katie Schwarz
We also implemented this solvation model into the widely used VASP code for efficient density-functional calculations of solvated materials.
Developers: Kiran Matthew