Nonadiabatic Molecular Dynamics with Fermionic Subspace-Expansion Algorithms on Quantum Computers
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2024-07-23
Publication Type
Journal Article
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Abstract
We introduce a novel computational framework for excited-state molecular quantum dynamics simulations driven by quantum-computing-based electronic-structure calculations. This framework leverages the fewest-switches surface-hopping method for simulating the nuclear dynamics and calculates the required excited-state transition properties with different flavors of the quantum subspace expansion and quantum equation-of-motion algorithms. We apply our method to simulate the collision reaction between a hydrogen atom and a hydrogen molecule. For this system, we critically compare the accuracy and efficiency of different quantum subspace expansion and equation-of-motion algorithms and show that only methods that can capture both weak and strong electron correlation effects can properly describe the nonadiabatic effects that tune the reactive event.
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published
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Journal / series
Volume
20 (14)
Pages / Article No.
5951 - 5963
Publisher
American Chemical Society
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Subject
Approximation; Energy; Excited states; Hamiltonians; Mathematical methods