Time-resolved sImulations of ultrafast phenoMena in quantum matErialS (TIMES)

量子材料中超快现象的时间分辨模拟 (TIMES)

• 批准号: EP/Y032659/1
• 负责人: Myrta Gruening
• 金额: $ 33.22万
• 依托单位: Queen's University Belfast
• 依托单位国家: 英国
• 项目类别: Research Grant
• 财政年份: 2024
• 资助国家: 英国
• 起止时间: 2024 至 无数据
• 项目状态: 未结题
• 来源: https://gtr.ukri.org/projects?ref=EP%2FY032659%2F1
• 关键词: Time; resolved; sImulations; ultrafast; phenoMena; Time; resolved; sImulations; ultrafast; phenoMena

Emergent phenomena arising from excitation, correlation, and coherence of electrons, spin, photons and nuclei may open unexplored paths to exploit advanced quantum materials. Modelling and understanding ultrafast non-equilibrium dynamics is the key to quantum computing, to new paradigms for information storage and retrieval, to novel optoelectronic devices for efficient light emission and renewable energy production, and to efficient single-photon quantum emitters.The TIMES doctoral network will merge different areas of expertise in many-body and time-dependent electronic structure methods to define a new paradigm for the atomistic modelling of nonequilibrium processes in condensed matter. This is an area where the theoretical state-of-the-art is lacking in predictive power. On one hand, modelling crucial dynamical processes such as the ones involving energy exchange between electronic and nuclear degrees of freedom out-of-equilibrium remains out of reach for current first-principles approaches. On the other hand, phenomenological and second-principles models lack the granularity required to quantitatively capture the evolution of complex materials. TIMES will develop first-principles theoretical and computational tools to tackle the coherent and correlated electron-nuclei dynamics stimulated by ultrafast laser pulses for the understanding of complex quantum states and emergent phenomena in a diverse range of functional materials like perovskites, 2D materials, Weyl semimetals, Dirac materials and topological insulators. For this purpose, TIMES will train a new generation of scientists capable of devising novel theoretical and computational frameworks to simulate nonequilibrium phenomena. TIMES will synergize theoretical and numerical developments with High Performance Computer Centres, SMEs, and big-data facilities across Europe. The network activities will benefit of synergistic collaborations with leading experimental groups in ultrafast spectroscopy.

由电子，自旋，光子和核的激发，相关性和相干性引起的新兴现象可能打开未开发的路径以利用高级量子材料。建模和理解超级非平衡动力学是量子计算的关键，用于信息存储和检索的新范式，用于新型的光电设备，以进行有效的光发射和可再生能源产生，并有效地单光量子量子量子量表。凝结物质中非平衡过程的建模。这是理论上最先进的预测能力的领域。一方面，建模至关重要的动力学过程，例如涉及电子和核自由度之间的能量交换的过程，而对于当前的第一原理接近，则无法触及。另一方面，现象学和第二原理模型缺乏定量捕获复杂材料演化所需的粒度。时间将开发第一原理理论和计算工具，以解决超快激光脉冲刺激的相干和相关的电子核动力学，以理解复杂的量子状态和在多种功能材料（如钙壶），2D材料，2D材料，WEYL SEMIMETALS，WEYL SEMIMETALS，DIRAC材料和拓扑材料和拓扑材料等多种功能材料中。为此，时代将训练能够设计新的理论和计算框架以模拟非平衡现象的新一代科学家。时代将与欧洲的高性能计算机中心，中小型企业和大数据设施协同化理论和数值发展。网络活动将使超快光谱中领先的实验组协同合作受益。