We are pleased to announce the publication of our recent Chemical Reviews article:
“Multireference Embedding and Fragmentation Methods for Classical and Quantum Computers: From Model Systems to Realistic Applications.”
This Review presents a comprehensive overview of multireference embedding and fragmentation strategies developed to address strong electronic correlation in molecules and materials. We survey a range of embedding frameworks, with particular emphasis on Density Matrix Embedding Theory (DMET) and Localized Active Space (LAS)–based methods.
The article further examines how classical embedding concepts inform emerging quantum computing strategies, including fragmentation-compatible ansätze and hybrid quantum–classical workflows. Particular attention is given to scalability and the progression from model Hamiltonians to chemically realistic systems, such as transition metal complexes and extended materials.
We hope this Review serves both as a reference for researchers entering the field and as a roadmap for future developments at the interface of multireference electronic structure, embedding methodologies, and quantum computing for chemical systems.
We are grateful to all co-authors for their insightful contributions and collaboration throughout this effort.