Local embedding of coupled cluster theory into the random phase approximation using plane waves

We present an embedding approach to treat local electron correlation effects in periodic environments. In a single consistent framework, our plane wave based scheme embeds high-level calculation [here, Coupled Cluster (CC) theory], employing localized orbitals, into low-level the direct Random Phase Approximation (RPA)]. This choice allows for accurate and efficient treatment of long-range dispersion effects. Accelerated convergence with respect fragment size can be observed if dispersions are quantitatively similar, as is case CC RPA. To demonstrate capabilities introduced approach, we calculate adsorption energies molecules on surface chabazite crystal cage, well formation energy lattice impurity solid at level highly many-electron perturbation theories. The absorption methane molecule zeolite converged error below 20 meV level. As largest benchmark system, apply water titania supercell containing more than 1000 electrons.