2024/02/23 by Anthony Gandon, Gandon, Anthony, Alberto Baiardi +5
Computer Science · Physics and Astronomy · #FOS: Physical sciences #Quantum Computing Algorithms and Architecture #Quantum Information and Cryptography #Quantum Physics (quant-ph) #Quantum and electron transport phenomena
paper · pdf · doi:10.48550/arxiv.2402.15371
openalex publication_date 2024/02/23 · openalex created_date 2024/02/27 · openalex updated_date 2026/07/28
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.