Quantum Simulation of Charge and Exciton Transfer in Multi-mode Models with Engineered Reservoirs

Quantum Simulation of Charge and Exciton Transfer in Multi-mode Models with Engineered Reservoirs | Research Square window.SnipcartSettings = { analytics: { enabled: false } }; (function() { var accessVector = localStorage.getItem('access_vector') || ''; window.dataLayer = window.dataLayer || []; if (accessVector) { window.dataLayer.push({ user: { profile: { profileInfo: { snid: accessVector } } } }); } })(); (function(w,d,s,l,i){w[l]=w[l]||[];w[l].push({'gtm.start':new Date().getTime(),event:'gtm.js'});var f=d.getElementsByTagName(s)[0],j=d.createElement(s),dl=l!='dataLayer'?'&l='+l:'';j.async=true;j.src='https://www.googletagmanager.com/gtm.js?id='+i+dl;f.parentNode.insertBefore(j,f);})(window,document,'script','dataLayer','GTM-K279D39R'); Browse Preprints In Review Journals COVID-19 Preprints AJE Video Bytes Research Tools Research Promotion AJE Professional Editing AJE Rubriq About Preprint Platform In Review Editorial Policies Our Team Advisory Board Help Center Sign In Submit a Preprint Cite Share Download PDF Physical Sciences - Article Quantum Simulation of Charge and Exciton Transfer in Multi-mode Models with Engineered Reservoirs Visal So, Midhuna Duraisamy Suganthi, Mingjian Zhu, Abhishek Menon, and 6 more This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-6823904/v1 This work is licensed under a CC BY 4.0 License Status: Published Journal Publication published 05 Dec, 2025 Read the published version in Nature Communications → Version 1 posted You are reading this latest preprint version 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. Physical sciences/Physics/Quantum physics/Quantum simulation Physical sciences/Physics/Chemical physics Full Text Additional Declarations Yes there is potential Competing Interest. R.Z. is a cofounder and chief executive officer of TAMOS Inc. G.P. is a cofounder and chief scientist of TAMOS Inc. The other authors declare no competing interests. Supplementary Files supplementaryinformation.pdf Supplementary Information for Quantum Simulation of Charge and Exciton Transfer in Multi-mode Models using Engineered Reservoirs Cite Share Download PDF Status: Published Journal Publication published 05 Dec, 2025 Read the published version in Nature Communications → Version 1 posted You are reading this latest preprint version Research Square lets you share your work early, gain feedback from the community, and start making changes to your manuscript prior to peer review in a journal. As a division of Research Square Company, we’re committed to making research communication faster, fairer, and more useful. We do this by developing innovative software and high quality services for the global research community. Our growing team is made up of researchers and industry professionals working together to solve the most critical problems facing scientific publishing. Also discoverable on Platform About Our Team In Review Editorial Policies Advisory Board Help Center Resources Author Services Accessibility API Access RSS feed Manage Cookie Preferences © Research Square 2026 | ISSN 2693-5015 (online) Privacy Policy Terms of Service Do Not Sell My Personal Information {"props":{"pageProps":{"initialData":{"identity":"rs-6823904","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Physical Sciences - Article","associatedPublications":[],"authors":[{"id":481229005,"identity":"67f706bb-3bcd-4e4e-945e-9d9b2a52c24f","order_by":0,"name":"Visal So","email":"data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAZAAAAAyAQMAAABI0h/eAAAABlBMVEX///8AAABVwtN+AAAACXBIWXMAAA7EAAAOxAGVKw4bAAAAq0lEQVRIiWNgGAWjYFAC9oMPPjBIgJkSRGrhSTacQaIWBjNpHiiLOC0G5w+kSdvusZDnZ2A+eJuHsAaglhuJh61znkkYzmxgS7YmSovkDIbE2zkHJBIMDvAgXIhfS/8BA2kLoBb7A/zfiNPCz5BgJM0AsoWBh41ILRI5yYY9ByQMZxxmM7acQ4wWNv7jBx/8OFAnz9/e/PDGG2K0IAAzacpHwSgYBaNgFOADACL3KghCNJaVAAAAAElFTkSuQmCC","orcid":"https://orcid.org/0009-0001-1326-3120","institution":"Rice University","correspondingAuthor":true,"prefix":"","firstName":"Visal","middleName":"","lastName":"So","suffix":""},{"id":481229006,"identity":"8a9d7efe-5030-4eaf-a223-fad749b8eb33","order_by":1,"name":"Midhuna Duraisamy Suganthi","email":"","orcid":"https://orcid.org/0009-0003-4525-6237","institution":"Rice University","correspondingAuthor":false,"prefix":"","firstName":"Midhuna","middleName":"Duraisamy","lastName":"Suganthi","suffix":""},{"id":481229007,"identity":"81c4ece6-dd17-4134-830d-2969fcc80226","order_by":2,"name":"Mingjian Zhu","email":"","orcid":"https://orcid.org/0009-0004-6835-2667","institution":"Rice University","correspondingAuthor":false,"prefix":"","firstName":"Mingjian","middleName":"","lastName":"Zhu","suffix":""},{"id":481229008,"identity":"b8339790-5368-42fb-a2d2-153a8534fe05","order_by":3,"name":"Abhishek Menon","email":"","orcid":"","institution":"Rice University","correspondingAuthor":false,"prefix":"","firstName":"Abhishek","middleName":"","lastName":"Menon","suffix":""},{"id":481229009,"identity":"04490181-b7f8-4924-80bb-c1d7177b8d86","order_by":4,"name":"George Tomaras","email":"","orcid":"","institution":"Rice University","correspondingAuthor":false,"prefix":"","firstName":"George","middleName":"","lastName":"Tomaras","suffix":""},{"id":481229010,"identity":"d7eb8957-973c-404c-9427-54b34dd14b34","order_by":5,"name":"Roman Zhuravel","email":"","orcid":"","institution":"Rice University","correspondingAuthor":false,"prefix":"","firstName":"Roman","middleName":"","lastName":"Zhuravel","suffix":""},{"id":481229011,"identity":"77af39f5-952d-49fe-804a-e03bc37b34b6","order_by":6,"name":"Han Pu","email":"","orcid":"https://orcid.org/0000-0002-0018-3076","institution":"Rice University","correspondingAuthor":false,"prefix":"","firstName":"Han","middleName":"","lastName":"Pu","suffix":""},{"id":481229012,"identity":"67250831-cd02-4a5a-81b0-1c9e0a4af596","order_by":7,"name":"Peter Wolynes","email":"","orcid":"","institution":"Rice University","correspondingAuthor":false,"prefix":"","firstName":"Peter","middleName":"","lastName":"Wolynes","suffix":""},{"id":481229013,"identity":"b975a7a4-a14d-432c-b2ec-53e4e57eb2fd","order_by":8,"name":"Jose N. 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