A transferable <i>ab initio</i> based force field for aqueous ions
A transferable <i>ab initio</i> based force field for aqueous ions
We present a new polarizable force field for aqueous ions (Li+, Na+, K+, Rb+, Cs+, Mg2 +, Ca2 +, Sr2 +, and Cl−) derived from condensed phase ab initio calculations. We use maximally localized Wannier functions together with a generalized force and dipole-matching procedure to determine the whole set of …