Non-adiabatic quantum dynamics with fermionic subspace-expansion algorithms on quantum computers

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Dades bibliogràfiques
Publicat a:	arXiv.org (Feb 23, 2024), p. n/a
Autor principal:	Gandon, Anthony
Altres autors:	Baiardi, Alberto, Ollitrault, Pauline, Tavernelli, Ivano
Publicat:	Cornell University Library, arXiv.org
Matèries:	Algorithms Quantum computing Mathematical analysis Flavor (particle physics) Quantum computers Subspaces Hydrogen atoms Electronic structure Simulation Adiabatic flow
Accés en línia:	Citation/Abstract Full text outside of ProQuest
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Descripció
Resum:	We introduce a novel computational framework for excited-states 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 non-adiabatic effects that tune the reactive event.
ISSN:	2331-8422
Font:	Engineering Database