Researchers take ‘significant leap forward’ with quantum simulation of molecular electron transfer

Electron transfer is critical for processes such as plant cell respiration and energy harvesting, and has long challenged scientists because of the complex quantum interactions involved. Current computing techniques often fail to capture the full scope of these processes. A multidisciplinary team at Rice University, including physicists, chemists and biologists, addressed these challenges by creating a programmable quantum system that can independently control the key factors in electron transfer: donor-acceptor Energy gaps, electronic and vibrational coupling, and environmental dissipation.

Using ion crystals trapped in a vacuum system and manipulated with lasers, the researchers demonstrated the ability to simulate real-time spin dynamics and measure transport rates under a variety of conditions. These findings not only validate key theories of quantum mechanics but also pave the way for new insights into light-harvesting systems and molecular devices.

“This is the first time such a model has been simulated on a physical device, taking into account the role of the environment and even customizing it in a controlled way,” said lead researcher Guido Pagano, assistant professor of physics and astronomy. “It represents what we A major leap forward in the ability to use quantum simulators to study models and mechanisms relevant to chemistry and biology. The hope is that by harnessing the power of quantum simulations, we will eventually be able to explore scenarios that are currently unachievable with classical computational methods.”

The team achieved an important milestone by successfully replicating the standard model of molecular electron transfer using a programmable quantum platform. Through precise engineering of tunable dissipation, the researchers explored adiabatic and nonadiabatic regimes of electron transfer, showing how these quantum effects operate under different conditions. Furthermore, their simulations identified optimal conditions for electron transfer, which are similar to energy transfer mechanisms observed in natural photosynthetic systems.

“Our work is driven by a question: Can quantum hardware be used to directly simulate chemical dynamics?” Pagano said. “Specifically, can we incorporate environmental effects into these simulations, since they play a crucial role in processes essential to life, such as photosynthesis and electron transfer in biomolecules? Addressing this question is important because The ability to directly model electron transfer in biomolecules can provide valuable insights into the design of new light-harvesting materials.

The impact on practical applications is profound. Understanding electron transfer processes at this level could lead to breakthroughs in the development of new materials for renewable energy technologies, molecular electronics, and even quantum computing.

“This experiment is a promising first step toward a deeper understanding of how quantum effects affect energy transport, particularly in biological systems such as photosynthetic complexes,” said study co-authors Harry C. and Olga K. said Jose N. Onuchic of Wiess. “The insights we gain in such experiments can inspire the design of more efficient light-harvesting materials.”

Study co-author Peter G. Wolynes, DR Bullard-Welch Foundation Professor of Science and professor of chemistry, biological sciences, physics, and astronomy, emphasized the broader significance of the discovery: “This study bridges the gap between theoretical predictions and experimental verification. gap.

The team plans to expand the scope of its simulations to include more complex molecular systems, such as those involved in photosynthesis and DNA charge transport. The researchers also hope to exploit the unique capabilities of their quantum platform to study the role of quantum coherence and delocalization in energy transfer.

“This is just the beginning,” said study co-lead author Han Pu, a professor of physics and astronomy. “We are excited to explore how this technology can help unlock the quantum mysteries of life and beyond.”

Other co-authors of the study include graduate students Visal So, Midhuna Duraisamy Suganthi, Abhishek Menon, Mingjian Zhu and research scientist Roman Zhuravel.

This research was made possible by Welch Foundation Award C-2154, the Office of Naval Research Young Investigator Program (No. N00014-22-1-2282), the National Science Foundation Career Award (No. PHY-2144910), the Army Office of Research (W911NF22C0012), Office of Naval Research (No. N00014-23-1-2665), NSF (PHY-2207283, PHY-2019745, and PHY-2210291), and Rice University DR Bullard-Welch Chair (No. 6). The authors acknowledge that this material is based on work supported by an Early Career Award (No. DE-SC0023806) from the U.S. Department of Energy, Office of Science, and Office of Nuclear Physics. The isotopes used in this study were provided by the U.S. Department of Energy’s Isotope Program, managed by the Office of Isotope Research, Development and Production.