2024
DOI: 10.1021/acs.jctc.4c00233
|View full text |Cite
|
Sign up to set email alerts
|

Nonadiabatic Molecular Dynamics with Fermionic Subspace-Expansion Algorithms on Quantum Computers

Anthony Gandon,
Alberto Baiardi,
Pauline Ollitrault
et al.

Abstract: We introduce a novel computational framework for excited-state 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 at… Show more

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...

Citation Types

0
0
0

Year Published

2024
2024
2025
2025

Publication Types

Select...
2

Relationship

0
2

Authors

Journals

citations
Cited by 2 publications
references
References 55 publications
0
0
0
Order By: Relevance