Large-scale Efficient Molecule Geometry Optimization with Hybrid Quantum-Classical Computing

Abstract

Accurately and efficiently predicting the equilibrium geometries of large molecules remains a central challenge in quantum computational chemistry, even with hybrid quantum-classical algorithms. Two major obstacles hinder progress: the large number of qubits required and the prohibitive cost of conventional nested optimization. In this work, we introduce a co-optimization framework that combines Density Matrix Embedding Theory (DMET) with Variational Quantum Eigensolver (VQE) to address these limitations. This approach substantially reduces the required quantum resources, enabling the treatment of molecular systems significantly larger than previously feasible. We first validate our framework on benchmark systems, such as H4 and H2O2, before demonstrating its efficacy in determining the equilibrium geometry of glycolic acid C2H4O3, a molecule of a size previously considered intractable for quantum geometry optimization. Our results show the method achieves high accuracy while drastically lowering computational cost. This work thus represents a significant step toward practical, scalable quantum simulations, moving beyond the small, proof-of-concept molecules that have historically dominated the field. More broadly, our framework establishes a tangible path toward leveraging quantum advantage for the in silico design of complex catalysts and pharmaceuticals.

22 pages, 5 figures

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