QII-TAQS: Simulating Entangled Quantum Chemical Abstract Machines

QII-TAQS：模拟纠缠量子化学抽象机

• 批准号: 1936353
• 负责人: Srinivasan Iyengar
• 金额: $ 199.42万
• 依托单位: Indiana University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2019
• 资助国家: 美国
• 起止时间: 2019-09-01 至 2024-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1936353&HistoricalAwards=false
• 关键词: QII; TAQS; Simulating; Entangled; Quantum

The coupled quantum-mechanical behavior of protons and electrons has a central role in many chemical catalytic reactions that are fundamental to human existence. A critical portion of this project will involve the mapping of the quantum mechanical descriptions of complex chemical catalysis problems to a specialized type of quantum computer, known as an ion-trap quantum simulator. This map will be used to develop quantum software and domain-specific computing tools. These tools are inspired by a popular and influential model of computation, known as the chemical abstract machine. The research project will design, build, and validate the effectiveness of a general programming model with a variety of existing quantum algorithms and applying the models to problems in chemical catalysis. Broader impacts include new quantum science directed graduate, undergraduate, and postdoctoral training initiatives in physics, chemistry, and computer science. Furthermore, summer workshops on quantum science for local middle- and high- school science teachers will also be initiated. Underrepresented groups, including women, will be recruited into computational and physical sciences.An integrated quantum simulation ecosystem that includes a mathematical description, a computational implementation, and an experimental realization of a challenging quantum problem in chemical catalysis will be developed. This includes an integrated domain-specific programming paradigm, a quantum simulator, and associated quantum algorithms that facilitate the mapping and consequently the study of complex chemical catalysis problems. Dissipative molecular system-bath Hamiltonians will be mapped to ion-lattice quantum simulator Hamiltonians. This will be used to develop chemical abstract machine-based quantum software to program the time evolution of coupled electron-proton states arising from a set of synthetic proton-coupled electron transfer (PCET) problems on the quantum simulator. The validation of quantum simulation will be conducted through the experimental investigations of a modular set of intramolecular PCET platforms and a combination of quantum dynamics and electronic structure calculations on the smaller model systems. This project is jointly funded by Quantum Leap Big Idea Program and the Division of Chemistry in the Mathematical and Physical Sciences Directorate.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.

质子和电子的耦合量子力学行为在许多对人类生存至关重要的化学催化反应中发挥着核心作用。该项目的一个关键部分将涉及将复杂化学催化问题的量子力学描述映射到一种特殊类型的量子计算机，即离子阱量子模拟器。 该图将用于开发量子软件和特定领域的计算工具。 这些工具的灵感来自于一种流行且有影响力的计算模型，即化学抽象机。该研究项目将使用各种现有的量子算法设计、构建和验证通用编程模型的有效性，并将该模型应用于化学催化问题。更广泛的影响包括新的量子科学指导的物理、化学和计算机科学领域的研究生、本科生和博士后培训计划。此外，还将为当地初高中科学教师举办量子科学夏季研讨会。包括女性在内的代表性不足的群体将被招募到计算和物理科学领域。将开发一个集成的量子模拟生态系统，其中包括数学描述、计算实现以及化学催化中具有挑战性的量子问题的实验实现。这包括集成的特定领域编程范式、量子模拟器和相关的量子算法，这些算法有助于映射，从而促进复杂化学催化问题的研究。耗散分子系统浴哈密顿量将映射到离子晶格量子模拟器哈密顿量。 这将用于开发基于化学抽象机的量子软件，以对由量子模拟器上的一组合成质子耦合电子转移（PCET）问题引起的耦合电子-质子态的时间演化进行编程。量子模拟的验证将通过一组模块化分子内 PCET 平台的实验研究以及在较小模型系统上结合量子动力学和电子结构计算来进行。该项目由量子飞跃大创意计划和数学和物理科学理事会化学部共同资助。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

Graph-Theory-Based Molecular Fragmentation for Efficient and Accurate Potential Surface Calculations in Multiple Dimensions

基于图论的分子断裂，高效准确的多维势面计算

• DOI: 10.1021/acs.jctc.1c00065
• 发表时间: 2021-11
• 期刊: Journal of Chemical Theory and Computation
• 影响因子: 5.5
• 作者: Kumar, Anup;DeGregorio, Nicole;Iyengar, Srinivasan S.
• 通讯作者: Iyengar, Srinivasan S.

Analogy between Boltzmann Machines and Feynman Path Integrals

玻尔兹曼机与费曼路径积分之间的类比

• DOI: 10.1021/acs.jctc.3c00187
• 发表时间: 2023-05
• 期刊: Journal of Chemical Theory and Computation
• 影响因子: 5.5
• 作者: Iyengar, Srinivasan S.;Kais, Sabre
• 通讯作者: Kais, Sabre

Weighted-Graph-Theoretic Methods for Many-Body Corrections within ONIOM: Smooth AIMD and the Role of High-Order Many-Body Terms

ONIOM 内多体校正的加权图论方法：平滑 AIMD 和高阶多体项的作用

• DOI: 10.1021/acs.jctc.0c01287
• 发表时间: 2021-05
• 期刊: Journal of Chemical Theory and Computation
• 影响因子: 5.5
• 作者: Zhang, Juncheng Harry;Ricard, Timothy C.;Haycraft, Cody;Iyengar, Srinivasan S.
• 通讯作者: Iyengar, Srinivasan S.

Quantum Computation of Hydrogen Bond Dynamics and Vibrational Spectra

氢键动力学和振动光谱的量子计算

• DOI: 10.1021/acs.jpclett.3c01601
• 发表时间: 2023-08
• 期刊: The Journal of Physical Chemistry Letters
• 作者: Richerme, Philip;Revelle, Melissa C.;Yale, Christopher G.;Lobser, Daniel;Burch, Ashlyn D.;Clark, Susan M.;Saha, Debadrita;Lopez;Dwivedi, Anurag;Smith, Jeremy M.;et al
• 通讯作者: et al

A Synthesis of Hidden Subgroup Quantum Algorithms and Quantum Chemical Dynamics

隐藏子群量子算法与量子化学动力学的综合

• 发表时间: 2023-01
• 期刊: Journal of chemical theory and computation
• 作者: Iyengar, Srinivasan S.;Kumar, Anup;Saha, Debadrita;Sabry, Amr
• 通讯作者: Sabry, Amr