LDA+DMFT approach to multi-band correlation phenomena: Susceptibilities and structural relaxation

处理多频带相关现象的 LDA DMFT 方法：敏感性和结构弛豫

• 批准号: 175298731
• 负责人: Professor Dr. Dieter Vollhardt
• 金额: --
• 依托单位: Institut für Festkörperphysik
• 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 2016-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/175298731?language=en
• 关键词: LDA+DMFT; approach; multi; band; correlation

The dynamical mean-field approach to materials with correlated electrons has led to significant progress in our understanding of the physical properties of such systems. To be able to explain and predict the properties of increasingly complex materials the approach needs to be further developed in several directions. In this project we will focus on three specific topics: (i) In order to determine the response of correlated materials to external perturbations and thereby obtain information about instabilities of the system, we will extend the computational scheme such that it is capable of computing dynamical and wave-vector dependent susceptibilities; (ii) to facilitate a realistic quantitative comparison of theoretical single-particle spectral densities with experimental photoemission spectra we will extend the theory to include the proper transition amplitudes given by the matrix elements of the corresponding operators; (iii) to better understand the influence of electronic correlations on the lattice structure we will generalize the dynamical mean-field approach to treat electronic and structural properties of correlated materials on the same footing. The latter subproject is expected to lead to a general computational scheme which is able to perform structural optimizations and compute the dynamical lattice properties of correlated materials.

对具有关联电子的材料的动力学平均场方法导致了我们对此类系统的物理性质的理解的重大进展。为了能够解释和预测日益复杂的材料的性质，需要在几个方向上进一步发展这种方法。在这个项目中，我们将集中在三个具体的主题：（i）为了确定相关材料对外部扰动的响应，从而获得有关系统不稳定性的信息，我们将扩展计算方案，使其能够计算动力学和波矢相关的不稳定性;（二）为便于对理论上的单一--粒子谱密度与实验光电发射谱，我们将扩展理论，包括适当的过渡振幅给出的矩阵元素的相应的运营商;（iii）为了更好地了解电子相关的晶格结构的影响，我们将推广的动力学平均场的方法来处理电子和相关材料的结构性质在同一个立足点。后一个子项目预计将导致一个通用的计算方案，能够执行结构优化和计算相关材料的动态晶格特性。