Quantum Molecular Dynamics: Theory, methods, and applications

量子分子动力学：理论、方法与应用

• 批准号: RGPIN-2022-03725
• 负责人: Roy, PierreNicholas
• 金额: $ 4.52万
• 依托单位: University of Waterloo
• 依托单位国家: 加拿大
• 项目类别: Discovery Grants Program - Individual
• 财政年份: 2022
• 资助国家: 加拿大
• 起止时间: 2022-01-01 至 2023-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=748073
• 关键词: Quantum; Molecular; Dynamics; Theory; methods

Our research program aims at providing new theories and computational algorithms that will enable a better understanding of the dynamical and equilibrium properties of complex molecular systems. A main area of focus is the inclusion of quantum mechanical effects to describe the state of the system. Our long-term objective is to characterize the many-body correlations that are at the origin of the behaviour of weakly bound clusters, nano-scale superfluids, and quantum solids such as parahydrogen. We are interested in the study of assemblies of nano-confined molecules where many-body correlations, along with coherent motion, can lead to remarkable material properties with potential applications in nano-electronics and quantum information. As the description of these systems is still incomplete, we have a formidable opportunity for theoretical advances. The proposed research will rely on recent fundamental theoretical breakthroughs to develop novel and scalable software tools, in order to tackle these challenging many-body problems. Our theoretical work is multidisciplinary in nature and we often collaborate with experimental groups. The main theoretical approaches we will adopt in this Research Program are based on the Feynman path integral formulation of quantum statistical mechanics and on the Density Matrix Renormalization Group (DMRG). DMRG will be developed for non-linear molecules and will allow the study of quantum molecular phase transitions. DMRG will also be used to train Restricted Boltzmann Machines. The Path integral simulation will focus on molecule under confinement. Clusters and solids composed of parahydrogen molecules will be simulated and a new 3-body model will be tested. The research program will contribute original knowledge in many key areas of chemistry and physics. The work on the description of novel battery materials is of great importance for clean energy storage. The new formalisms will provide a better understanding of the nature of molecules under nano-confinement, especially regarding quantum mechanical phenomena. This enhanced theoretical understanding will lead to new methodological tools for the prediction of physical properties via computer simulations. Two core formal and algorithmic tools will be further developed, the path integral description, and the DMRG method. These will enable a broad range of simulations that will increase our knowledge of the correlations that exist between confined quantum objects. This knowledge will be key in understanding the nanoelectronic properties of molecular materials, many-body physics, and quantum information. The proposed work will also reveal the nature of the entanglement between confined molecules, an area with numerous open questions. The work on molecular quantum phase transitions and "quantum criticality" will open up a new area of investigation for the field. Our program offers unique training opportunities for HQP.

我们的研究计划旨在提供新的理论和计算算法，使人们能够更好地了解复杂分子系统的动力学和平衡特性。一个主要的重点领域是包括量子力学效应来描述系统的状态。我们的长期目标是表征多体相关性，这些相关性是弱束缚团簇、纳米级超流体和仲氢等量子固体行为的起源。我们对纳米受限分子组装体的研究很感兴趣，其中多体关联，沿着相干运动，可以导致显着的材料特性，在纳米电子学和量子信息中具有潜在的应用。由于对这些系统的描述还不完全，我们有一个巨大的机会来推进理论。拟议的研究将依赖于最近的基础理论突破，以开发新的和可扩展的软件工具，以解决这些具有挑战性的多体问题。我们的理论工作是多学科的性质，我们经常与实验小组合作。本研究计划将采用的主要理论方法是基于量子统计力学的Feynman路径积分公式和密度矩阵重整化群（DMRG）。DMRG将用于非线性分子，并将允许研究量子分子相变。DMRG还将用于训练受限玻尔兹曼机。路径积分模拟将集中在限制下的分子。该研究计划将模拟由仲氢分子组成的团簇和固体，并将测试一个新的三体模型。该研究计划将在化学和物理的许多关键领域贡献原创知识。描述新型电池材料的工作对于清洁能源存储具有重要意义。新的形式主义将提供一个更好的理解纳米约束下的分子的性质，特别是关于量子力学现象。这种增强的理论理解将导致通过计算机模拟预测物理特性的新方法工具。两个核心的形式和算法工具将进一步发展，路径积分描述，和DMRG方法。这将使广泛的模拟成为可能，这将增加我们对受限量子物体之间存在的相关性的了解。这些知识将是理解分子材料、多体物理学和量子信息的纳米电子特性的关键。拟议的工作还将揭示受限分子之间纠缠的性质，这是一个有许多开放问题的领域。对分子量子相变和“量子临界”的研究将为该领域开辟一个新的研究领域。我们的计划为HQP提供独特的培训机会。