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

EAGER:凝聚相化学系统中耗散量子动力学的模拟量子模拟

基本信息

  • 批准号:
    1836913
  • 负责人:
  • 金额:
    $ 20万
  • 依托单位:
  • 依托单位国家:
    美国
  • 项目类别:
    Standard Grant
  • 财政年份:
    2018
  • 资助国家:
    美国
  • 起止时间:
    2018-08-01 至 2023-07-31
  • 项目状态:
    已结题

项目摘要

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.
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。

项目成果

期刊论文数量(22)
专著数量(0)
科研奖励数量(0)
会议论文数量(0)
专利数量(0)
Design Principles for Two-Dimensional Molecular Aggregates Using Kasha's Model: Tunable Photophysics in Near and Short-Wave Infrared
使用 Kasha 模型的二维分子聚集体设计原理:近短波红外可调谐光物理
  • DOI:
    10.1021/acs.jpcc.9b05060
  • 发表时间:
    2019
  • 期刊:
  • 影响因子:
    0
  • 作者:
    Deshmukh, A. P.;Koppel, D.;Chuang, C.;Cadena, D. M.;Cao, J.;and Caram, J. R.
  • 通讯作者:
    and Caram, J. R.
Optimal initialization of a quantum system for an efficient coherent energy transfer
  • DOI:
    10.1063/1674-0068/31/cjcp1804068
  • 发表时间:
    2018-08
  • 期刊:
  • 影响因子:
    1
  • 作者:
    Zhihao Gong;Zhoufei Tang;Jianshu Cao;Jianlan Wu
  • 通讯作者:
    Zhihao Gong;Zhoufei Tang;Jianshu Cao;Jianlan Wu
Higher-Order Photon Statistics as a New Tool to Reveal Hidden Excited States in a Plasmonic Cavity
  • DOI:
    10.1021/acsphotonics.2c00375
  • 发表时间:
    2021-12
  • 期刊:
  • 影响因子:
    7
  • 作者:
    P. Stegmann;S. Gupta;G. Haran;Jia-Hao Cao
  • 通讯作者:
    P. Stegmann;S. Gupta;G. Haran;Jia-Hao Cao
Dynamical Symmetries and Symmetry-Protected Selection Rules in Periodically Driven Quantum Systems
  • DOI:
    10.1103/physrevlett.126.090601
  • 发表时间:
    2021-03-02
  • 期刊:
  • 影响因子:
    8.6
  • 作者:
    Engelhardt, Georg;Cao, Jianshu
  • 通讯作者:
    Cao, Jianshu
Steady-State Analysis of Light-harvesting Energy Transfer Driven by Incoherent Light: From Dimers to Networks.
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Jianshu Cao其他文献

New ways to observe and control dynamics
观察和控制动态的新方法
  • DOI:
  • 发表时间:
    1998
  • 期刊:
  • 影响因子:
    0
  • 作者:
    K. Wilson;C. Bardeen;C. Barty;G. Brakenhoff;A. Buist;Jianshu Cao;S. D. Carpenter;J. Che;D. Fittinghoff;Michiel Mueller;J. Squier;W. Warren;P. Weber;V. Yakovlev
  • 通讯作者:
    V. Yakovlev
The Effects of Cell Asynchrony on Gene Expression Levels: Analysis and Application to Plasmodium Falciparum
细胞异步性对基因表达水平的影响:恶性疟原虫分析及应用
Single molecule waiting time distribution functions in quantum processes
量子过程中的单分子等待时间分布函数
  • DOI:
  • 发表时间:
    2001
  • 期刊:
  • 影响因子:
    0
  • 作者:
    Jianshu Cao
  • 通讯作者:
    Jianshu Cao
A THEORY FOR THE QUANTUM ACTIVATED RATE CONSTANT IN DISSIPATIVE SYSTEMS
耗散系统中量子激活速率常数的理论
  • DOI:
    10.1016/0009-2614(96)00940-2
  • 发表时间:
    1996
  • 期刊:
  • 影响因子:
    2.8
  • 作者:
    Jianshu Cao;G. Voth
  • 通讯作者:
    G. Voth
Theoretical analysis and computer simulation of fluorescence lifetime measurements. I. Kinetic regimes and experimental time scales.
荧光寿命测量的理论分析和计算机模拟。
  • DOI:
  • 发表时间:
    2004
  • 期刊:
  • 影响因子:
    4.4
  • 作者:
    Shilong Yang;Jianshu Cao
  • 通讯作者:
    Jianshu Cao

Jianshu Cao的其他文献

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{{ truncateString('Jianshu Cao', 18)}}的其他基金

Collaborative Research: DMREF: Designing Coherence and Entanglement in Perovskite Quantum Dot Assemblies
合作研究:DMREF:设计钙钛矿量子点组件中的相干性和纠缠
  • 批准号:
    2324300
  • 财政年份:
    2023
  • 资助金额:
    $ 20万
  • 项目类别:
    Standard Grant
Stochastic Path Integral Formalism and Applications to Coherent Energy Transfer
随机路径积分形式及其在相干能量传输中的应用
  • 批准号:
    1800301
  • 财政年份:
    2018
  • 资助金额:
    $ 20万
  • 项目类别:
    Standard Grant
Theoretical studies of coherent energy transfer in photosynthetic systems
光合系统相干能量转移的理论研究
  • 批准号:
    1112825
  • 财政年份:
    2011
  • 资助金额:
    $ 20万
  • 项目类别:
    Standard Grant
SGER: A new approach to the decomposition of complex chemical kinetics
SGER:复杂化学动力学分解的新方法
  • 批准号:
    0806266
  • 财政年份:
    2008
  • 资助金额:
    $ 20万
  • 项目类别:
    Continuing Grant
CAREER : Theoretical Models for Single Molecule Kinetics and Anharmonic Vibrational Dynamics
职业:单分子动力学和非简谐振动动力学的理论模型
  • 批准号:
    0093210
  • 财政年份:
    2001
  • 资助金额:
    $ 20万
  • 项目类别:
    Standard Grant

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使用超导约瑟夫森电路模拟量子引力的理论研究
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Development of a platform for analog quantum computation using Rydberg atoms
使用里德伯原子开发模拟量子计算平台
  • 批准号:
    20H01836
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    2020
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    $ 20万
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    Grant-in-Aid for Scientific Research (B)
Collaborative Research: Quantum Complexity, Chaos, and Implications for Analog Quantum Simulation
合作研究:量子复杂性、混沌以及对模拟量子模拟的影响
  • 批准号:
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职业:使用费米子锶进行模拟和数字量子模拟
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Quantum Effects for Black Holes and Analog Black Holes and the Validity of the Semiclassical Approximation
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