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arXiv:2405.10368 · Science Advances

Trapped-ion quantum simulation of electron transfer models with tunable dissipation

Visal So, Midhuna Duraisamy Suganthi, Abhishek Menon, Mingjian Zhu, Roman Zhuravel, Han Pu, Peter Guy Wolynes, José N. Onuchic, Guido Pagano

Published Dec 20, 2024• 29 citations
arXivHTMLPDF

Abstract

Electron transfer is at the heart of many fundamental physical, chemical, and biochemical processes essential for life. The exact simulation of these reactions is often hindered by the large number of degrees of freedom and by the essential role of quantum effects. Here, we experimentally simulate a paradigmatic model of molecular electron transfer using a multispecies trapped-ion crystal, where the donor-acceptor gap, the electronic and vibronic couplings, and the bath relaxation dynamics can all be controlled independently. By manipulating both the ground-state and optical qubits, we observe the real-time dynamics of the spin excitation, measuring the transfer rate in several regimes of adiabaticity and relaxation dynamics. Our results provide a testing ground for increasingly rich models of molecular excitation transfer processes that are relevant for molecular electronics and light-harvesting systems.

DOI
10.1126/sciadv.ads8011

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Electron transfer is at the heart of many fundamental physical, chemical, and biochemical processes essential for life. The exact simulation of these reactions is often hindered by the large number of degrees of freedom and by the essential role of quantum effects. Here, we experimentally simulate a paradigmatic model of molecular electron transfer using a multispecies trapped-ion crystal, where the donor-acceptor gap, the electronic and vibronic couplings, and the bath relaxation dynamics can all be controlled independently. By manipulating both the ground-state and optical qubits, we observe the real-time dynamics of the spin excitation, measuring the transfer rate in several regimes of adiabaticity and relaxation dynamics. Our results provide a testing ground for increasingly rich models of molecular excitation transfer processes that are relevant for molecular electronics and light-harvesting systems.
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Abstract Quantum simulation offers a route to study open-system molecular dynamics in non-perturbative regimes by programming the interactions among electronic, vibrational, and environmental degrees of freedom on similar energy scales. Trapped-ion systems possess this capability, with their native spins, phonons, and tunable dissipation integrated within a single platform. Here, we demonstrate an open-system quantum simulation of charge and exciton transfer in a multi-mode linear vibronic coupling model. Employing tailored spin-phonon interactions alongside reservoir engineering techniques, we emulate a system with two dissipative vibrational modes coupled to donor and acceptor electronic sites and follow its non-equilibrium dynamics. We continuously tune the system from the charge transfer (CT) regime to the vibrationally assisted exciton transfer (VAET) regime by controlling the vibronic coupling strengths. We find that degenerate modes enhance CT and VAET rates at large energy gaps, while non-degenerate modes activate slow-mode pathways that reduce the energy-gap dependence, thus enlarging the window for efficient transfer. These results show that the presence of one additional vibration introduces interfering vibrationally assisted pathways and reshapes non-perturbative quantum excitation transfer. Our work establishes a scalable route to simulating chemically relevant, many-mode vibronic processes with engineered environments, guiding the design of next-generation organic photovoltaics and molecular electronics.
Trapped ions excited to high-lying electronic states combine strongly coupled collective vibrational and electronic degrees of freedom with long-ranged interparticle interactions. These ingredients enable the quantum simulation of biochemical processes, associated with the dynamics of excitons in non-perturbative parameter regimes. The key feature of such a quantum simulator are electronic-state-dependent molecular potential surfaces which can be strongly coupled. This allows to shed light on a variety of mechanisms underlying exciton transport. We illustrate this in a system of three trapped ions, which is amenable to an ab initio treatment. Given that ion traps can be routinely prepared with hundreds of ions, these quantum simulators can immediately realise scenarios which are inaccessible by current numerical methods.
Many important chemical and biochemical processes in the condensed phase are notoriously difficult to simulate numerically.Often, this difficulty arises from the complexity of simulating dynamics resulting from coupling to structured, mesoscopic baths, for which no separation of time scales exists and statistical treatments fail.A prime example of such a process is vibrationally assisted charge or energy transfer.A quantum simulator, capable of implementing a realistic model of the system of interest, could provide insight into these processes in regimes where numerical treatments fail.We take a first step towards modeling such transfer processes using an ion-trap quantum simulator.By implementing a minimal model, we observe vibrationally assisted energy transport between the electronic states of a donor and an acceptor ion augmented by coupling the donor ion to its vibration.We tune our simulator into several parameter regimes and, in particular, investigate the transfer dynamics in the nonperturbative regime often found in biochemical situations.
Modern computational techniques used to simulate quantum chemistry are on the boundary of tractability due to the exponential growth of the molecular wavefunction, requiring a careful balance between molecule size and simulation accuracy. In recent years, quantum computing has risen in popularity as a potential alternative to conventional (classical) techniques; however, most methods rely on access to "digital" quantum computers composed of qubits and quantum gates, which at present are severely limited by noise. We have developed a real-time, analog approach to simulate vibronic chemical dynamics with existing quantum technology. Our approach uses an intuitive mapping of molecular electronic and vibrational degrees of freedom onto quantum resonators and qudit (d-level system) states, with controllable couplings between degrees of freedom. The measurement output can be mapped onto different time-dependent observables, including the time-domain simulation of vibronic spectra. Our approach can also incorporate controlled sources of noise to simulate system-bath interactions and dissipative dynamics at a minimal cost. We present experimental results using a trapped-ion device, thus showing the potential for near-term simulation of chemical dynamics in complex environments beyond the abilities of classical computers.
Trapped atomic ions are among the most advanced platforms for quantum simulation, computation, and metrology, offering long coherence times and precise, individual control over both internal and motional degrees of freedom. In this review, we present a pedagogical introduction to trapped-ion systems, covering the physics of ion trapping, qubit encodings, and laser-ion interactions. We explain how spin-dependent forces generated by light fields enable both analog and digital quantum simulations of spin and spin-boson models, as well as high-fidelity quantum logic gates. We then highlight an emerging frontier in the simulation of chemical dynamics, summarizing recent experiments that demonstrate the capability of trapped ions to simulate vibronic models and excitation-transfer processes. Finally, we outline future directions in quantum simulation and discuss open challenges in scaling up trapped-ion architectures.