Multiscale Embedding for Quantum Computing

Abstract

We present a novel multi-scale embedding scheme that links conventional QM/MM embedding and bootstrap embedding (BE) to allow simulations of large chemical systems on limited quantum devices. We also propose a mixed-basis BE scheme that facilitates BE calculations on extended systems using classical computers with limited memory resources. Benchmark data suggest the combination of these two strategies as a robust path in attaining the correlation energies of large realistic systems, combining the proven accuracy of BE with chemical and biological systems of interest in a lower computational cost method. Due to the flexible tunability of the resource requirements and systematic fragment construction, future developments in the realization of quantum computers naturally offer improved accuracy for multi-scale BE calculations.

29 pages, 18 figures, 2 tables; 10 main text figures, 8 supplemental figures

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• Extending Quantum Computing through Subspace, Embedding and Classical Molecular Dynamics Techniques
• Optimizing Quantum Chemistry Simulations with a Hybrid Quantization Scheme
• Theory of ab initio downfolding with arbitrary range electron-phonon coupling