As both AIMD (DFT) and cDFT methods can be used to study complex solutions, we have developed a hybrid AIMD/cDFT approach that couples the efficient plane-wave solvers of the DFT 30,32,61-71 equations for the quantum mechanics region to a cDFT description of a larger surrounding region. The approach uses an embedding method, as illustrated in Fig. , where an AIMD or quantum region is embedded in the environment of mesoscopic densities described by cDFT. The interactions between the AIMD and cDFT densities are carried out through electrostatic, cavitation, and dispersion formulas. The total free energy of the system is given by