Quantum Magnifying Glass for Chemistry at the Nanoscale

03 October 2023, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

Nanoscopic systems exhibit diverse molecular substructures by which they facilitate spe- cific functions. Theoretical models of them, which aim at describing, understanding, and predicting these capabilities, are difficult to build. Viable quantum-classical hybrid mod- els come with specific challenges regarding atomistic structure construction and quantum region selection. Moreover, if their dynamics are mapped onto a state-to-state mecha- nism such as a chemical reaction network, its exhaustive exploration will be impossible due to the combinatorial explosion of the reaction space. Here, we introduce a quantum magnifying glass that allows one to interactively manipulate nanoscale structures at the quantum level. The quantum magnifying glass seamlessly combines autonomous model parametrization, ultra-fast quantum mechanical calculations, and automated reaction ex- ploration. It represents a unique approach to investigate complex reaction sequences in a physically consistent manner with unprecedented effortlessness in real time. We demon- strate these features for reactions in bio-macromolecules and metal-organic frameworks, diverse systems that highlight general applicability.

Keywords

reaction mechanism exploration
interactive quantum mechanics
real-time quantum chemistry
multiscale modelling

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Comment number 1, Markus Reiher: Jun 23, 2024, 08:20

This work was eventually published under the title 'Nanoscale chemical reaction exploration with a quantum magnifying glass' in Nature Communications, 15, Article number: 5320 (2024). DOI: 10.1038/s41467-024-49594-2