Project Details
Projekt
Realistic Simulations of Photoactive Systems on HPC Clusters with Many-Core Processors
Subject Area
Statistical Physics, Nonlinear Dynamics, Complex Systems, Soft and Fluid Matter, Biological Physics
Security and Dependability, Operating-, Communication- and Distributed Systems
Security and Dependability, Operating-, Communication- and Distributed Systems
Term
from 2014 to 2018
Project identifier
Deutsche Forschungsgemeinschaft (DFG) - Project number 263051053
This interdisciplinary project aims to tackle challenges in the understanding of atomistic mechanisms of energy conversion in photoactive molecular systems through accurate but computationally demanding simulations on next generation processor platforms. Recent experiments on photosynthetic complexes suggest a partly coherent mechanism supporting unidirectional energy-transfer from the antenna to the reaction center in larger chlorophyll networks. To elucidate the underlying physical mechanism and to possibly apply it to the design of efficient devices such as organic solar cells, requires accurate simulations based on atomistic first-principle calculations.While the simulation of time-resolved spectra for one of the most primitive photosynthetic complexes found in sulfur bacteria can be performed on single graphics processors with the "Hierarchical Equations Of Motion" (HEOM),larger photoactive molecular systems require high-performance clusters with many-core processors. This demands for new strategies for optimizing and scaling the application to answer fundamental questions about the time-scale and chosen pathway of the excitons. Because of the limited potential of further improving the single-core performance, massively parallel many-core architectures are increasingly becoming the work-horse of high-performance compute clusters. From the computer science perspective, the modular HEOM code is a perfect candidate for studying generally applicable approaches to exploit the inherent parallelism of current and forthcoming many-core systems. The project will identify generic optimization strategies across heterogeneous platforms, and will contribute communication-avoiding design principles for shared and distributed memory layouts using graph theoretical methods.
DFG Programme
Research Grants
