Ghost Embedding Bridging Chemistry and One-Body Theories

Abstract

Phenomenological rules play a central role in the design of chemical reactions and materials with targeted properties. Typically, these are formulated heuristically in terms of non-interacting orbitals and bands, yet show remarkable accuracy in predicting the complex behavior of intrinsically interacting many-body systems. While their non-interacting formulation makes them easy to interpret, it potentially hinders the development of new rules for systems governed by strong correlation, such as transition metal-based materials. In this work, we present a rigorous framework that allows bridging between fully interacting, even strongly correlated, systems and an effective one-body picture in terms of quasiparticles. Further, we present a computational strategy to efficiently and accurately access the main components of such a description: the embedding approximation of the ghost Gutzwiller Ansatz. We illustrate the capabilities of this quasiparticle formulation on the Woodward-Hoffmann rules, and apply their reformulated version to toy ``reactions'' which exemplify the main scenarios covered by them.