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

Guardado en:
Publicado en:arXiv.org (Feb 23, 2024), p. n/a
Autor principal: Gandon, Anthony
Otros Autores: Baiardi, Alberto, Ollitrault, Pauline, Tavernelli, Ivano
Publicado:
Cornell University Library, arXiv.org
Materias:
Algorithms
Quantum computing
Mathematical analysis
Flavor (particle physics)
Quantum computers
Subspaces
Hydrogen atoms
Electronic structure
Simulation
Adiabatic flow
Acceso en línea:Citation/Abstract
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Resumen: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
Fuente:Engineering Database