GRK 2247: Quantum Mechanical Materials Modelling - QM³

量子力学材料模型(QM3)不断进入新的材料类别和物理状态。然而，当对原子细节的敏感性遇到结构复杂性和环境效应(A)、多体效应(B)或非平衡和动力学现象(C)时，对材料物理和化学特性的理解已经被证明是非常具有挑战性的。针对凝聚态物理、材料科学和化学领域中出现的问题，已经单独开发了先进的微调方法，但目前还没有通用的理论来同时应对这些挑战(AC)。为了理解真实的材料性质以及预测4次方向合理设计先进功能材料的最终目标，需要跨越传统上分离的子领域的边界的建模。不来梅大学(UHB和Jub)、奥尔登堡大学(UOL)和MPIHH建立了从凝聚态理论到量子化学，从从头算方法到哈密顿模型和力场的QM3专业知识的强大组合。在此基础上，RTG旨在建立一个独特的跨学科研究和培训环境，将量子力学材料建模中最重要的方向从物理和化学结合到一个结构化的博士项目中。在研究方面，RTG将在量子力学材料建模方面建立新的方向，并应用于2D材料和氧化物界面等高度热门的主题。相应地，博士项目将寻求方法开发，并结合互补的建模技术，以探索和解释基本的电子、光学和化学材料属性，以及解决信息、能源和环境技术背景下的材料相关问题。RTG将处理对目标材料的电子、光学和化学性质的相互作用和关联影响。我们将研究涉及大量原子以及与复杂环境耦合的系统的电子结构、原子和载流子动力学/输运问题。RTG将加强QM3小组之间的合作。由此产生的协同效应将促进方法开发并建立互补的组合

Quantum Mechanical Materials Modelling (QM3) has been constantly entering new material classes and physical regimes. The understanding of physical and chemical material properties has proven, however, very challenging whenever sensitivity to atomistic details meets structural complexity and environmental effects (A), many-body effects (B), or non-equilibrium and dynamical phenomena (C). Advanced fine-tuned approaches to problems occurring in the fields of condensed-matter physics, materials science and chemistry have been developed separately but there is currently no general theory available to tackle the challenges (AC) simultaneously. The understanding of real material properties as well as the ultimate goal of predictive 4 power towards rational design of advanced functional materials requires modelling that crosses boundaries of traditionally separated subfields.The Universities of Bremen (UHB and JUB) and Oldenburg (UOL) and MPIHH established a strong combination of QM3 expertise from condensed matter theory to quantum chemistry and from ab initio methods to model Hamiltonians and force fields. On this basis, the RTG aims to build a uniquely interdisciplinary research and training environment, which combines the most important directions in quantum mechanical materials modelling from physics and chemistry in a structured PhD program. Research-wise, the RTG will establish new directions in quantum mechanical materials modelling with applications to the highly topical subjects of 2d materials and oxide interfaces. Correspondingly, the PhD projects will pursue method developments and combine complementary modelling techniques to explore and explain fundamental electronic, optical and chemical material properties as well as to solve material related problems in the context of information, energy and environmental technologies. The RTG will address interaction and correlation effects on the electronic, optical and chemical properties of the target materials. We will investigate problems of electronic structure, atom and carrier dynamics / transport for systems which involve a large number of atoms as well as coupling to complex environments. The RTG will strengthen the collaborations between the QM3- groups. Resulting synergies will foster method developments and establish combinations of complementary