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

在许多化学元素及其化合物中，电子相互作用很强--它们是强相关的。在这些系统中，即使外部参数的微小变化，例如温度、压力、磁场或掺杂，也可能导致非常强烈的响应。例如，金属-绝缘体转变时的电阻率变化很大，以及高温超导。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未来具有有用功能的新型电子元件的开发中发挥着重要作用。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，所谓的动态平均场理论(DMFT)的发展标志着概念上的突破。特别是，在过去的十年中，DMFT与计算固体电子性质的传统方法的结合，为相关材料的研究带来了一个强大的新工具。尽管它取得了成功，但这一新方法仍然需要相当大的改进，以便使其也适用于复杂的电子系统。这正是研究股的目标，该股打算在欧洲讲德语的部分地区以动态平均场方法为基础，领导电子结构计算的发展。主要的总体目标是最终创建一种新的计算电子结构方案的标准，该标准适用于预测和计算复杂的相关材料的性质。

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.