7 papers
On the Symplectic Propagation of the Spin-MInt Algorithm for Non-Adiabatic Quantum Dynamics
James R. Rampton, Lauren E. Cook, Timothy J. H. Hele
Mapping methods are often used for the numerical simulation of nonadiabatic systems by propagating classical mapping variable trajectories. A recently popularised mapping method is…
Developing fast, accurate and spin pure calculations of organic diradical electronic structure
Joseph T. Kielty, Hugh G. A. Burton, Timothy J. H. Hele
Organic diradical molecules have emerged in recent years as highly promising candidates for next generation optoelectronic and quantum information technologies. As efforts continue…
The Spin-MInt Algorithm: an Accurate and Symplectic Propagator for the Spin-Mapping Representation of Nonadiabatic Dynamics
Lauren E. Cook, James R. Rampton, Timothy J. H. Hele
Mapping methods, including the Meyer-Miller-Stock-Thoss (MMST) mapping and spin-mapping, are commonly utilised to simulate nonadiabatic dynamics by propagating classical mapping va…
On the electronic path integral normal modes of the Meyer-Miller-Stock-Thoss representation of nonadiabatic dynamics
Lauren E. Cook, Timothy J. H. Hele
Accurate and efficient simulation of nonadiabatic dynamics is highly desirable for understanding charge and energy transfer in complex systems. A key criterion for obtaining an acc…
Coulombic control of charge transfer in luminescent radicals with long-lived quartet states
Lujo Matasovic, Petri Murto, Shilong Yu +13
Excitons in organic materials are emerging as an attractive platform for tunable quantum technologies. Structures with near-degenerate doublet and triplet excitations in linked tri…
Learning Radical Excited States from Sparse Data
Jingkun Shen, Lucy E. Walker, Kevin Ma +4
Emissive organic radicals are currently of great interest for their potential use in the next generation of highly efficient organic light emitting diode (OLED) devices and as mole…