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

The Journal of Physical Chemistry Letters, Год журнала: 2025, Номер unknown, С. 3911 - 3919

Опубликована: Апрель 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.

Язык: Английский

Accelerating two-dimensional electronic spectroscopy simulations with a probe qubit protocol

Physical Review Research, Год журнала: 2025, Номер 7(2)

Опубликована: Май 9, 2025

Two-dimensional electronic spectroscopy (2DES) is a powerful tool for exploring quantum effects in energy transport within photosynthetic systems and investigating novel material properties. However, simulating the dynamics of these experiments poses significant challenges classical computers due to large system sizes, long timescales, numerous experiment repetitions involved. This paper introduces probe qubit protocol (PQP)-for simulation 2DES on devices-addressing challenges. The PQP offers several enhancements over standard methods, notably reducing computational resources, by requiring only single-qubit measurement per circuit run achieving Heisenberg scaling detection frequency resolution, without need apply expensive controlled evolution operators circuit. implementation requires one additional ancilla qubit, with one-to-all connectivity two-qubit interactions between each qubits. We evaluate resources necessary this detail, demonstrating its function as dynamic frequency-filtering method through numerical simulations. find that simulations enable reduction number measurements, i.e., runtime, memory savings orders magnitude relative protocols 2DES. discusses applicability near-term devices highlights potential applications where could provide speedups approaches such applied Fenna-Matthews-Olson (FMO) complex green sulfur bacteria. Published American Physical Society 2025

Язык: Английский