The domain decomposition X library for continuum solvation

Continuum solvation models are a standard tool used in computational chemistry to model the effect of a sufficiently homogeneous solvent on a solute of interest. They have been developed separately in the context of classical molecular mechanics simulations and in the context of quantum mechanical simulations. The former focusing on efficiency at the price of worsened accuracy, the latter focusing on accuracy at the price of worsened efficiency.Around a decade ago, a new formulation based on the domain decomposition was applied to the conductor screening model, the resulting ddCOSMO method displayed both accuracy and efficiently. Then, the same ideas were applied to the polarizable continuum model and to the linearized Poisson-Boltzmann model. The end result was the development of a common framework that could be used to solve the ddPCM, ddLPB, and ddCOSMO problems, as well as their analytical derivatives, with linear scaling time and memory requirements. Its implementation in an open source library could be used from quantum and classical chemistry codes.The resulting ddX library can be efficiently used for calculations on systems with up to millions of atoms, thus is able to close the gap between quantum and classical chemistry simulations.