Chemistry and Materials Earth Sciences and Environment Engineering and Energy Fundamental physics Mathematics and Computer Science All 
Multi-Layered MPI parallelisation for the R-matrix with time-dependence code
ARCHER2-eCSE01-11 : Dr Andrew Brown (Queen’s University Belfast)Subject Area:
Fundamental physics Understanding and controlling light-induced charge transfer in molecules promises societal benefits in the context of medicine (vision), biology (photosynthesis) and energy (solar cells). However, describing these processes requires the investigation of intricate, time-dependent electronic dynamics in complex systems. Our research community develops and employs the R-matrix with time-dependence code (RMT) to study these phenomena, primarily in atoms at present. In this eCSE project, we have introduced new parallelism to RMT, facilitating cutting-edge calculations and enhancing the efficiency of ongoing applications. By enabling calculations for larger and more complex systems we approach the ultimate goal of understanding and controlling charge transfer in molecules with potential applications in medicine, biology and energy. Read more...