Multiscale Embedding for Quantum Computing
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Date
2025-05-13
Publication Type
Journal Article
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yes
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Abstract
We present a novel multiscale 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 multiscale BE calculations.
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published
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Journal / series
Volume
21 (9)
Pages / Article No.
4591 - 4603
Publisher
American Chemical Society
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Software
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Subject
Basis sets; Chemical calculations; Embedding; Energy; Hamiltonians
Organisational unit
03736 - Reiher, Markus / Reiher, Markus