Quantum Molecular Dynamics: Theory, methods, and applications

我们的研究计划旨在提供新的理论和计算算法，以便更好地理解复杂分子系统的动力学和平衡特性。一个主要的关注领域是包含量子力学效应来描述系统的状态。我们的长期目标是描述弱束缚团簇、纳米级超流体和量子固体（如准氢）行为起源的多体相关性。我们对纳米限制分子的组装感兴趣，其中多体相关以及相干运动可以导致具有纳米电子学和量子信息潜在应用的显着材料特性。由于对这些系统的描述仍然不完整，我们有很大的机会在理论上取得进展。拟议的研究将依靠最近的基础理论突破来开发新颖的可扩展的软件工具，以解决这些具有挑战性的多体问题。我们的理论工作本质上是多学科的，我们经常与实验组合作。本研究项目将采用基于量子统计力学的费曼路径积分公式和密度矩阵重整化群（DMRG）的主要理论方法。DMRG将用于非线性分子，并将允许研究量子分子相变。DMRG也将用于训练受限玻尔兹曼机。路径积分模拟将集中于约束下的分子。由对氢分子组成的团簇和固体将被模拟，一个新的三体模型将被测试。该研究项目将在化学和物理的许多关键领域贡献原创知识。新型电池材料的描述工作对清洁能源存储具有重要意义。新的形式将提供一个更好的理解分子在纳米约束下的性质，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性质的新方法工具。两个核心的形式化和算法工具将进一步发展，路径积分描述和DMRG方法。这将使大范围的模拟成为可能，这将增加我们对受限量子物体之间存在的相关性的认识。这些知识将是理解分子材料的纳米电子特性、多体物理和量子信息的关键。这项提议的工作也将揭示受限分子之间纠缠的本质，这是一个有许多悬而未决的问题的领域。分子量子相变和“量子临界性”的研究将为该领域开辟一个新的研究领域。我们的项目为HQP提供了独特的培训机会。

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.