FOR 5249: Quantitative Spatio-Temporal Model-Building for Correlated Electronic Matter

FOR 5249：相关电子物质的定量时空模型构建

• 批准号: 449872909
• 金额: --
• 依托单位: Max-Planck-Institut für Chemische Physik fester Stoffe (MPI CPfS)
• 依托单位国家: 德国
• 项目类别: Research Units
• 资助国家: 德国
• 项目状态: 未结题
• 来源: https://gepris.dfg.de/gepris/projekt/449872909?language=en
• 关键词: 5249; Quantitative; Spatio; Temporal; Model

Topological quantum phenomena in interacting systems and recent breakthroughs in time-resolved spectroscopy pose a new challenge for many-body theory: Spatio-temporal electronic correlations often strongly impact topological and dynamical material properties but at the same time hinder an unambiguous interpretation of experiments, let alone a reliable quantitative prediction of material properties. This research unit QUAST (Quantitative spatio-temporal model-building for correlated electronic matter) aims at addressing this challenge by a coordinated effort in theoretical method development and concerted experiments: Our central goal is to develop an electronic structure theory accounting for spatio-temporal electronic correlations to ultimately explain and quantitatively model topological and dynamical phenomena in correlated materials. The complexity resulting from intertwining different length- and time-scales with electronic correlations and topology requires a close cooperation of a team of experts in correlated systems, topology and non-equilibrium dynamics, such as the QUAST effort. In this initiative we will develop theoretical ansätze at complementary levels of approximation, abstraction, and spatio-temporal character in order to generate a common platform of benchmarked tools. Our research agenda spans from more approximate but in parts already material realistic approaches (such as GW+EDMFT, DFT+TPSC or DFT+SBT) to the most accurate but currently more model-based methods (such as DGammaA, dual fermions/bosons or quantum cluster theories).Pressing common open questions we want to answer are: How can topology in interacting systems be characterized and predicted? How to quantitatively describe interaction-induced topological states of matter and dynamical processes in correlated systems? How to disentangle correlation phenomena by linking quantitative modelling and pump-probe experiments? How to steer correlated electron systems into novel non-equilibrium states of matter? How to tackle the interplay of dynamics, topology and correlations?For that we will focus on a set of demonstrator models (extended Hubbard, periodic Anderson and topological models) and testbed materials (Ce3Bi4Pd3, WTe2 and TaX2 (X = S, Se)) in collaboration with three experimental groups embedded in QUAST. The theoretical methods will be advanced, cross-checked among each other and with experiments, linked to topological concepts, and generalized to non-equilibrium and dynamical phenomena. For the testbed materials above, a full simulation chain from shortest atomic spatio-temporal scales to longest ones with rigorous comparisons to experiments will be implemented in the first funding period. In the second funding period we aim at bringing the aforementioned approaches to a level of maturity that allows for the establishment of a platform for reliable modeling and design of dynamical and topological phenomena in a broad class of correlated systems.

相互作用系统中的拓扑量子现象和最近在时间分辨光谱学上的突破对多体理论提出了新的挑战：时空电子关联通常强烈影响拓扑和动力学材料性质，但同时阻碍了对实验的明确解释，更不用说对材料性质的可靠定量预测了。该研究单位QUAST（相关电子物质的定量时空模型构建）旨在通过理论方法开发和协同实验的协调努力来应对这一挑战：我们的中心目标是开发一种电子结构理论，解释时空电子相关性，最终解释和定量建模相关材料中的拓扑和动力学现象。不同的长度和时间尺度与电子相关性和拓扑结构交织在一起所产生的复杂性需要相关系统，拓扑结构和非平衡动力学专家团队的密切合作，例如QUAST努力。在这项计划中，我们将在近似，抽象和时空特征的互补水平上开发理论ansätze，以生成基准工具的通用平台。我们的研究议程从更近似但部分已经物质现实的方法（如GW+EDMFT，DFT+TPSC或DFT+SBT）到最准确但目前更基于模型的方法（如DGammaA，对偶费米子/玻色子或量子簇理论）。我们想要回答的紧迫的共同开放问题是：如何描述和预测相互作用系统中的拓扑结构？如何定量描述相互作用诱导的物质拓扑态和关联系统中的动力学过程？如何通过定量建模和泵浦探测实验来解开相关现象？如何将相关电子系统引导到物质的新非平衡态？如何处理动力学、拓扑学和相关性的相互作用？为此，我们将专注于一组演示模型（扩展的哈伯德，周期性安德森和拓扑模型）和试验床材料（Ce 3Bi 4Pd 3，WTe 2和TaX 2（X = S，Se））与嵌入QUAST的三个实验组合作。理论方法将是先进的，相互交叉检查，并与实验，连接到拓扑概念，并推广到非平衡和动力学现象。对于上述试验台材料，将在第一个资助期内实施从最短原子时空尺度到最长原子时空尺度的完整模拟链，并与实验进行严格比较。在第二个资助期内，我们的目标是使上述方法达到成熟水平，以便建立一个平台，在广泛的相关系统中进行可靠的动力学和拓扑现象建模和设计。