144 citations · 827 across the 29 of their papers we have counts for
30 papers
On the Electronic Path-Integral Normal Modes of the Spin-Mapping Representation of Nonadiabatic Dynamics
Lauren E. Cook, James R. Rampton, Timothy J. H. Hele
Nonadiabatic Matsubara dynamics has been proposed in both the Meyer-Miller-Stock-Thoss (MMST) and spin-mapping representations, whereby the dynamics are truncated in the higher pat…
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…
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…
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…
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…
ExROPPP: Fast, Accurate and Spin-Pure Calculation of the Electronically Excited States of Organic Hydrocarbon Radicals
James D. Green, Timothy J. H. Hele
Recent years have seen an explosion of interest in organic radicals due to their promise for highly efficient organic light-emitting diodes (OLEDs) and molecular qubits. However, a…
Which Algorithm Best Propagates the Meyer-Miller-Stock-Thoss Mapping Hamiltonian for Non-Adiabatic Dynamics?
Lauren E. Cook, Johan E. Runeson, Jeremy O. Richardson +1
A common strategy to simulate mixed quantum-classical dynamics is by propagating classical trajectories with mapping variables, often using the Meyer-Miller-Stock-Thoss (MMST) Hami…
Inverse molecular design from first principles: tailoring organic chromophore spectra for optoelectronic applications
James David Green, Eric Gabriel Fuemmeler, Timothy J. H. Hele
The discovery of molecules with tailored optoelectronic properties such as specific frequency and intensity of absorption or emission is a major challenge in creating next-generati…
Electronic energies from coupled fermionic 'Zombie' states imaginary time evolution
Oliver A. Bramley, Timothy J. H. Hele, Dmitrii V. Shalashilin
Zombie States are a recently introduced formalism to describe coupled coherent Fermionic states which address the Fermionic sign problem in a computationally tractable manner. Prev…
Singlet and triplet to doublet energy transfer: improving organic light-emitting diodes with radicals
Emrys W. Evans, Alexander J. Gillett, Qinying Gu +5
Organic light-emitting diodes (OLEDs) must be engineered to circumvent the efficiency limit imposed by the 3:1 ratio of triplet to singlet exciton formation following electron-hole…
Systematic improvement of molecular excited state calculations by inclusion of nuclear quantum motion: a mode-resolved picture and the effect of molecular size
Timothy J. H. Hele, Bartomeu Monserrat, Antonios M. Alvertis
The energies of molecular excited states arise as solutions to the electronic Schrödinger equation and are often compared to experiment. At the same time, nuclear quantum motion is…
Environmental Control of Triplet Emission in Donor-Bridge-Acceptor Organometallics
Jiale Feng, Lupeng Yang, Alexander S. Romanov +9
Carbene-metal-amides (CMAs) are a promising family of donor-bridge-acceptor molecular charge-transfer emitters for organic light-emitting diodes (OLEDs). Here a universal approach…
Anticipating acene-based chromophore spectra with molecular orbital arguments
Timothy J. H. Hele, Eric G. Fuemmeler, Samuel N. Sanders +4
Recent synthetic studies on the organic molecules tetracene and pentacene have found certain dimers and oligomers to exhibit an intense absorption in the visible region of the spec…
Theoretical description of Carbene-Metal-Amides
Timothy J. H. Hele, Dan Credgington
Carbene-Metal-Amide light-emitting diodes have recently shown internal quantum efficiencies approaching 100%, and there has been substantial debate concerning the cause of their ex…
Nonadiabatic semiclassical dynamics in the mixed quantum-classical initial value representation
Matthew S. Church, Timothy J. H. Hele, Gregory S. Ezra +1
We extend the Mixed Quantum-Classical Initial Value Representation (MQC-IVR), a semiclassical method for computing real-time correlation functions, to electronically nonadiabatic s…
Thermal quantum time-correlation functions from classical-like dynamics
Timothy J. H. Hele
Thermal quantum time-correlation functions are of fundamental importance in quantum dynamics, allowing experimentally-measurable properties such as reaction rates, diffusion consta…
Competing quantum effects in the free energy profiles and diffusion rates of hydrogen and deuterium molecules through clathrate hydrates
Joseph R. Cendagorta, Anna Powers, Timothy J. H. Hele +3
Clathrate hydrates hold considerable promise as safe and economical materials for hydrogen storage. Here we present a quantum mechanical study of H and D diffusion through…
Deriving the exact nonadiabatic quantum propagator in the mapping variable representation
Timothy J. H. Hele, Nandini Ananth
We derive an exact quantum propagator for nonadiabatic dynamics in multi-state systems using the mapping variable representation, where classical-like Cartesian variables are used…
An alternative derivation of ring-polymer molecular dynamics transition-state theory
Timothy J. H. Hele, Stuart C. Althorpe
In a previous article [J. Chem. Phys. 138, 084108 (2013)], we showed that the limit of ring-polymer molecular dynamics (RPMD) rate-theory is also the limit of…
How to obtain thermostatted ring polymer molecular dynamics from exact quantum dynamics and when to use it
Timothy J. H. Hele
We obtain thermostatted ring polymer molecular dynamics (TRPMD) from exact quantum dynamics via Matsubara dynamics, a recently-derived form of linearization which conserves the qua…
Should Thermostatted Ring Polymer Molecular Dynamics be used to calculate thermal reaction rates?
Timothy J. H. Hele, Yury V. Suleimanov
We apply Thermostatted Ring Polymer Molecular Dynamics (TRPMD), a recently-proposed approximate quantum dynamics method, to the computation of thermal reaction rates. Its short-tim…
Relation of centroid molecular dynamics and ring-polymer molecular dynamics to exact quantum dynamics
Timothy J. H. Hele, Michael J. Willatt, Andrea Muolo +1
We recently obtained a quantum-Boltzmann-conserving classical dynamics by making a single change to the derivation of the `Classical Wigner' approximation. Here, we show that the f…