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We introduce the unification of dynamical mean field theory (DMFT) andlinear-scaling density functional theory (DFT), as recently implemented inONETEP, a linear-scaling DFT package, and TOSCAM, a DMFT toolbox. This code canaccount for strongly correlated electronic behavior while simultaneouslyincluding the effects of the environment, making it ideally suited for studyingcomplex and heterogeneous systems containing transition metals and lanthanides,such as metalloproteins. We systematically introduce the necessary formalism,which must account for the non-orthogonal basis set used by ONETEP. In order todemonstrate the capabilities of this code, we apply it to carbonmonoxide-ligated iron porphyrin and explore the distinctly quantum-mechanicalcharacter of the iron $3d$ electrons during the process of photodissociation.

ONETEP + TOSCAM: uniting dynamical mean field theory and linear-scaling density functional theory