GRK 2247:  Quantum Mechanical Materials Modelling - QM³

• Subject Area: Condensed Matter Physics
• Term: from 2017 to 2021
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 286518848

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

• DFG Programme: Research Training Groups
• Applicant Institution: Universität Bremen
• Spokesperson: Professor Dr. Thomas Frauenheim
• Participating Researchers: Dr. Bálint Aradi; Professor Dr.-Ing. Lucio Colombi Ciacchi; Professor Dr. Gerd Czycholl; Dr. Christopher Gies; Professor Dr. Frank Jahnke; Professor Dr. Ulrich Kleinekathöfer; Professor Dr. Thorsten Klüner; Privatdozentin Dr. Agnieszka Kuc; Dr. Susan Köppen; Dr. Gabriele Penazzi, Ph.D.; Professor Dr. Angel Rubio; Professor Dr. Tim Wehling