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

Shranjeno v:

Bibliografske podrobnosti
izdano v:	arXiv.org (Feb 23, 2024), p. n/a
Glavni avtor:	Gandon, Anthony
Drugi avtorji:	Baiardi, Alberto, Ollitrault, Pauline, Tavernelli, Ivano
Izdano:	Cornell University Library, arXiv.org
Teme:	Algorithms Quantum computing Mathematical analysis Flavor (particle physics) Quantum computers Subspaces Hydrogen atoms Electronic structure Simulation Adiabatic flow
Online dostop:	Citation/Abstract Full text outside of ProQuest
Oznake:	Označite Brez oznak, prvi označite!

Opis
Resumen:	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.
ISSN:	2331-8422
Fuente:	Engineering Database