Ghost Embedding Bridging Chemistry and One-Body Theories
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arXiv
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| Main Authors: | , |
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| Format: | Preprint |
| Published: |
2026
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| _version_ | 1866908840611545088 |
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| author | Mejuto-Zaera, Carlos Fabrizio, Michele |
| author_facet | Mejuto-Zaera, Carlos Fabrizio, Michele |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2602_17164 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Ghost Embedding Bridging Chemistry and One-Body Theories Mejuto-Zaera, Carlos Fabrizio, Michele Strongly Correlated Electrons Chemical Physics 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. |
| title | Ghost Embedding Bridging Chemistry and One-Body Theories |
| topic | Strongly Correlated Electrons Chemical Physics |
| url | https://arxiv.org/abs/2602.17164 |