EAGER: Analog Quantum Simulation of Dissipative Quantum Dynamics in Condensed-Phase Chemical Systems

来自马萨诸塞州理工学院的Jianshu Cao得到了化学理论、模型和计算方法项目的QLC EAGER奖的支持，使用一种称为“模拟量子模拟”的技术研究液体或固体中化学反应的量子力学细节。“理解凝聚相中的反应是理论和计算化学的巨大挑战。然而，随着系统中原子数量的增加，即使是最快的数字计算机，精确的描述也很快变得太大。为了解决这个问题，费曼提出了一种替代方法，使用高度可控的量子设备来模拟另一个量子力学系统。随着量子技术的迅速发展，量子模拟技术已经流行起来，现在可以使用这些设备来研究中等规模的化学系统。Jianshu Cao正在开发使用模拟量子模拟来研究反应的方法，其中与周围环境的相互作用会影响系统如何随时间变化。这种类型的反应出现在自然和人工光合系统中，对于开发改进的太阳能设备至关重要。 与此同时，曹建枢还致力于培养团队中的学生和博士后，应用模拟量子模拟平台设计人工分子器件，并鼓励社会各界采用新的量子技术，以解决目前化学界感兴趣的挑战性问题。先进的量子计算技术激发了这个研究项目，并为概念和方法的发展提供了新的方向。具体来说，曹建枢和他的团队将遵循的研究计划由两部分组成：（I）为了进行化学动力学的模拟模拟，需要技术发展以适应化学系统特有的动力学特征，包括非谐势面，非绝热耦合和平衡/非平衡量子浴。Jianshu Cao正在通过将模拟模拟器调整到与感兴趣的化学系统相对应的相关操作状态来寻求模拟设备的新配置。(II)利用模拟量子平台，曹建枢和他的团队正在研究物理化学中三个悬而未决的问题：溶液中的分子内振动再分配;非线性系统中的纳米尺度传热;以及光异构化中的耗散振动动力学。在先前工作的基础上，他们正在制定理论解决方案，以发展对基础物理的直观理解，指导模拟计算设备的设计，并预测模拟仿真的可能结果。该奖项反映了NSF的法定使命，并通过使用基金会的智力价值和更广泛的影响审查标准进行评估，被认为值得支持。

Jianshu Cao from the Massachusetts Institute of Technology is supported by a QLC EAGER award from the Chemical Theory, Models and Computational Methods Program to investigate the quantum mechanical details of chemical reactions in liquids or solids using a technique called "analogue quantum simulation." Understanding reactions in condensed phases is a grand challenge of theoretical and computational chemistry. However, as the number of atoms in the system increases the exact description quickly becomes too large for even the fastest digital computers. To circumvent this problem Feynman proposed an alternative approach using a highly controllable quantum device to simulate another quantum mechanical system. Analogue quantum simulation has caught on in the rapid development of quantum technologies and it is now possible to use these devices to study chemical systems of moderate size., Jianshu Cao is developing approaches to use analogue quantum simulations to study reactions where the interaction with their surroundings affects how the systems change with time. Reactions of this type arise in natural and artificial photosynthetic systems and are critically important for efforts to develop improved solar-energy devices. At the same time, Jianshu Cao devotes significant efforts to training students and postdoctoral associates in his group, applying the analogue quantum simulation platform to design artificial molecular devices, and encouraging the community to adopt novel quantum technologies to address challenging problems of current interest in chemistry.The ever-advancing quantum computing technology has inspired this research project and provides a new direction for both conceptual and methodological developments. Specifically, the research plan that Jianshu Cao and his group will follow composed of two components: (I) To perform analogue simulations of chemical dynamics, technical developments are required to accommodate dynamical features unique to chemical systems, including anharmonic potential surfaces, non-adiabatic couplings, and equilibrium/non-equilibrium quantum baths. Jianshu Cao is pursuing new configurations of analogue devices by tuning the analogue simulator to the relevant operating regime that corresponds to chemical systems of interest. (II) With the analogue quantum platform, Jianshu Cao and his group are studying three outstanding unsolved problems in physical chemistry: intra-molecular vibrational redistribution in solutions; nano-scale heat transfer in non-linear systems; and dissipative vibronic dynamics in photoisomerization. Building on the prior work, they are formulating theoretical solutions to develop an intuitive understanding of the underlying physics, to guide the design of analogue computing devices, and to predict the possible outcome of the analogue simulation.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.