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Frozen-Density Embedding Strategy for Multilevel Simulations of Electronic Structure.

Modeling properties of chemical species and chemical reactions requires usually the quantum-mechanical level of description. Methods from the ever-growing toolbox of quantum chemistry1,2 are used for this purpose. Due to unfavorable scaling of quantum chemistry methods, a compromise must be made between the accuracy of the numerical results and the size of the system described at the wave function level. The same strategy can be extended for separating molecular fragments or molecules. Nonlocal embedding operators based on either transferrable pseudopotentials or frozen orbitals obtained from localization procedures have been developed in many groups. The essential feature of all such local potentials is that they comprise a component which takes into account the intermolecular Pauli repulsion.