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

• URL: http://arxiv.org/abs/2402.15371v1
• Date: Fri, 23 Feb 2024 15:09:19 GMT
• Title: Non-adiabatic quantum dynamics with fermionic subspace-expansion algorithms on quantum computers
• Authors: Anthony Gandon, Alberto Baiardi, Pauline Ollitrault, Ivano Tavernelli
• Abstract summary: We introduce a novel computational framework for excited-states molecular quantum dynamics simulations. We calculate the required excited-state transition properties with different flavors of the quantum subspace expansion and quantum equation-of-motion algorithms. We 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.
• Score: 0.0
• License: http://creativecommons.org/licenses/by/4.0/
• Abstract: 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.

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