FOR 1346: Dynamical Mean-Field Approach with Predictive Power for Strongly Correlated Materials

FOR 1346：具有强相关材料预测能力的动态平均场方法

• 批准号: 143648101
• 金额: --
• 依托单位: I. Institut für Theoretische Physik
• 依托单位国家: 德国
• 项目类别: Research Units
• 财政年份: 2010
• 资助国家: 德国
• 起止时间: 2009-12-31 至 2017-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/143648101?language=en
• 关键词: 1346; Dynamical; Mean; Field; Approach

In many chemical elements and their compounds electrons interact strongly - they are strongly correlated. In these systems even slight changes of an external parameter, e.g., temperature, pressure, magnetic field or doping, can lead to a very strong response. Examples are the very large changes in the resistivity at a metal-insulator transition and high temperature superconductivity. These exceptional properties are not only interesting for basic research but also for future technological applications. For example, materials with correlated electrons play an important role in the construction of sensors and switches and the future development of novel electronic components with useful functionalities. Due to the strong interaction between the quantum mechanical particles theoretical investigations of electronically correlated solids issue a great intellectual challenge. Here the development of the so-called Dynamical Mean-Field Theory (DMFT) marks a conceptual breakthrough. In particular, the merging of the DMFT with conventional methods for the computation of the electronic properties of solids during the last ten years has led to a powerful new tool for the investigation of correlated materials. In spite of its successes this novel approach still needs to be considerably improved to make it applicable also in the case of complex electronic systems. This is precisely the goal of the Research Unit, which intends to lead the development of electronic structure calculations on the basis of dynamical mean-field approaches within the German speaking part of Europe. The main general objective is to ultimately create a new standard of computational electronic structure schemes, which is suitable to predict and compute the properties of complex, correlated materials.

在许多化学元素和它们的化合物中，电子之间的相互作用很强——它们是强相关的。在这些系统中，即使外部参数（如温度、压力、磁场或掺杂）的微小变化也会导致非常强烈的响应。例如金属-绝缘体转变时电阻率的巨大变化和高温超导性。这些特殊的性质不仅对基础研究很有意义，而且对未来的技术应用也很有意义。例如，具有相关电子的材料在传感器和开关的构建以及具有有用功能的新型电子元件的未来发展中发挥着重要作用。由于量子力学粒子之间的强相互作用，电子相关固体的理论研究提出了巨大的智力挑战。在这里，所谓的动力平均场理论（DMFT）的发展标志着概念上的突破。特别是，在过去十年中，DMFT与传统的固体电子性质计算方法的融合，为相关材料的研究提供了一个强大的新工具。尽管这种新方法取得了成功，但仍需要大量改进，才能使其适用于复杂的电子系统。这正是研究股的目标，该股打算在欧洲德语区领导发展基于动态平均场方法的电子结构计算。主要的总体目标是最终创建一种新的计算电子结构方案标准，适用于预测和计算复杂相关材料的性质。