Content area

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.

Details

1009240
Title
Non-adiabatic quantum dynamics with fermionic subspace-expansion algorithms on quantum computers
Publication title
arXiv.org; Ithaca
Publication year
2024
Publication date
Feb 23, 2024
Section
Quantum Physics
Publisher
Cornell University Library, arXiv.org
Source
arXiv.org
Place of publication
Ithaca
Country of publication
United States
University/institution
Cornell University Library arXiv.org
e-ISSN
2331-8422
Source type
Working Paper
Language of publication
English
Document type
Working Paper
Publication history
 
 
Online publication date
2024-02-26
Milestone dates
2024-02-23 (Submission v1)
Publication history
 
 
   First posting date
26 Feb 2024
ProQuest document ID
2931849973
Document URL
https://www.proquest.com/working-papers/non-adiabatic-quantum-dynamics-with-fermionic/docview/2931849973/se-2?accountid=208611
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Copyright
© 2024. This work is published under http://creativecommons.org/licenses/by/4.0/ (the “License”). Notwithstanding the ProQuest Terms and Conditions, you may use this content in accordance with the terms of the License.
Last updated
2024-02-27
Database
ProQuest One Academic