Non-adiabatic quantum dynamics with fermionic subspace-expansion algorithms on quantum computers
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.
Cite
@article{arxiv.2402.15371,
title = {Non-adiabatic quantum dynamics with fermionic subspace-expansion algorithms on quantum computers},
author = {Anthony Gandon and Alberto Baiardi and Pauline Ollitrault and Ivano Tavernelli},
journal= {arXiv preprint arXiv:2402.15371},
year = {2024}
}