Embedding-Based Quantum Simulations for Multi-Scale Modeling of Chemical Systems

Abstract

Embedding-based quantum simulations have emerged as a promising paradigm for bridging quantum and classical scales in complex chemical systems. As molecular processes span multiple spatial and temporal regimes—from localized electron correlation to mesoscale reactivity—traditional quantum chemistry and classical potentials often fail to describe these interactions with sufficient accuracy and scalability. This study explores hybrid embedding frameworks that integrate quantum subspace models, density functional embedding, and quantum many-body solvers within hierarchical multi-scale workflows. By partitioning chemically active regions and treating them with quantum processors while embedding them within larger classical environments, the approach improves accuracy in reaction barrier estimation, excited-state dynamics, and strongly correlated interactions. We evaluate state-of-the-art quantum embedding techniques, discuss advances in quantum resource allocation and error mitigation, and demonstrate how embedding can reduce computational depth while preserving chemically essential features. The study highlights key opportunities for developing next-generation quantum-enhanced multi-scale simulation pipelines capable of accelerating catalyst design, energy storage materials, and biochemical modeling.