Multiset Variational Quantum Dynamics Algorithm for Simulating Nonadiabatic Dynamics on Quantum Computers DOI

Jingjing Li,

Weitang Li,

Xiaoxiao Xiao

et al.

The Journal of Physical Chemistry Letters, Journal Year: 2025, Volume and Issue: unknown, P. 3911 - 3919

Published: April 10, 2025

Accelerating quantum dynamical simulations with computing has received considerable attention but remains a significant challenge. In variational algorithms for dynamics, designing an expressive and shallow-depth parametrized circuit (PQC) is key difficulty. Here, we propose multiset dynamics algorithm (MS-VQD) tailored nonadiabatic involving multiple electronic states. The MS-VQD employs PQCs to represent the electronic-nuclear coupled wave function, each adapting motion of nuclear wavepacket on specific potential energy surface. By simulating excitation transfer in molecular aggregates described by Frenkel-Holstein model, demonstrate that achieves same accuracy as traditional VQD while requiring significantly shallower PQCs. Notably, its advantage increases number states, making it suitable complex systems.

Language: Английский

Multiset Variational Quantum Dynamics Algorithm for Simulating Nonadiabatic Dynamics on Quantum Computers DOI

Jingjing Li,

Weitang Li,

Xiaoxiao Xiao

et al.

The Journal of Physical Chemistry Letters, Journal Year: 2025, Volume and Issue: unknown, P. 3911 - 3919

Published: April 10, 2025

Accelerating quantum dynamical simulations with computing has received considerable attention but remains a significant challenge. In variational algorithms for dynamics, designing an expressive and shallow-depth parametrized circuit (PQC) is key difficulty. Here, we propose multiset dynamics algorithm (MS-VQD) tailored nonadiabatic involving multiple electronic states. The MS-VQD employs PQCs to represent the electronic-nuclear coupled wave function, each adapting motion of nuclear wavepacket on specific potential energy surface. By simulating excitation transfer in molecular aggregates described by Frenkel-Holstein model, demonstrate that achieves same accuracy as traditional VQD while requiring significantly shallower PQCs. Notably, its advantage increases number states, making it suitable complex systems.

Language: Английский

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