Quantitative Spatio-Temporal Model-Building for Correlated Electronic Matter

相关电子物质的定量时空模型构建

• 批准号: 471475087
• 负责人: Professorin Dr. Silke Bühler-Paschen
• 金额: --
• 依托单位: Institut für Festkörperphysik
• 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/471475087?language=en
• 关键词: Quantitative; Spatio; Temporal; Model; Building

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 close cooperation of a team of experts in correlated systems, topology and non-equilibrium dynamics, such as the QUAST effort. The research groups in this initiative 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 establishing 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时间分辨光谱学的最新突破对多体理论提出了新的挑战：时空电子相关性通常会强烈影响拓扑和动力学材料特性，但同时阻碍了对实验的明确解释，更不用说对材料特性的可靠定量预测了。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解释时空电子相关性的电子结构理论，以最终解释和定量建模相关材料中的拓扑和动力学现象。 具有电子关联和拓扑的时间尺度需要关联系统、拓扑和非平衡动力学方面的专家团队密切合作，例如 QUAST 工作。该倡议中的研究小组将在近似、抽象和时空特征的互补层面上开发理论分析，以生成基准工具的通用平台。我们的研究议程涵盖了从更近似但部分已经材料现实的方法（例如 GW+EDMFT、DFT+TPSC 或 DFT+SBT）到最准确但目前更基于模型的方法（例如 DGammaA、双费米子/玻色子或量子簇理论）。我们想要回答的紧迫的常见开放问题是：如何表征和预测交互系统中的拓扑？如何定量描述相关系统中相互作用引起的物质拓扑状态和动力学过程？如何通过连接定量建模和泵浦探测实验来理清相关现象？如何引导相关电子系统进入新的非平衡物质状态？如何解决动力学、拓扑和相关性之间的相互作用？为此，我们将与 QUAST 中嵌入的三个实验组合作，重点研究一组演示模型（扩展 Hubbard、周期性 Anderson 和拓扑模型）和测试材料（Ce3Bi4Pd3、WTe2 和 TaX2 (X = S, Se)）。理论方法将得到发展，相互之间以及与实验进行交叉检验，与拓扑概念相联系，并推广到非平衡和动力学现象。对于上述测试平台材料，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，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，用于在广泛的相关系统中对动态和拓扑现象进行可靠的建模和设计。