Computational modelling and control of long-lived electronic coherence: towards quantum dynamics of macro-systems

• Applicant: Professor Dr. Hans-Dieter Meyer
• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
• Term: from 2017 to 2020
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 357034241

We plan to improve the "Multi-Layer Multiconfiguration Time-Dependent Hartree" (ML-MCTDH) algorithm (e.g. by spawning) to be able to solve systems of biological interest. It has been argued that even in such large systems quantum effects can play a decisive role, and a full quantum treatment is thus required. We also will work on improving the model Hamiltonians of the systems of interest.The code developments (in particular ML-spawning) will be tested and benchmarked to full dimensional model Hamiltonians of butatriene and Bis(methylene) adamantly (BMA) radical cations. After that we will apply the new technology to study the electron transfer mechanism in spin-boson and improved model Hamiltonians for Arabidopsis thaliana cryptochrome (ArCry) and Photosynthetic Harvesting System (PHS) complexes.

• DFG Programme: Research Grants
• International Connection: France
• Cooperation Partner: Professor Dr. Fabien Gatti