119 citations · 449 across the 17 of their papers we have counts for
18 papers
Full Quantum and Mixed Quantum--Classical Dynamics of Hot Exciton Cooling in Semiconductor Nanocrystals
Bokang Hou, Johan E. Runeson, Samuel L. Rudge +4
Hot-exciton relaxation in semiconductor nanocrystals (NCs) is often described using perturbative theories, but their accuracy is difficult to assess for realistic exciton--phonon H…
A Vibronic Coupling Model to Study the Nonadiabatic Dynamics of Polyenes
Timothy N. Georges, Louis Summerley, Johan E. Runeson +1
We develop a linear vibronic coupling (LVC) model for polyenes described by the extended Hubbard-Peierls Hamiltonian. This model is applied to trans-hexatriene to benchmark quantum…
Two-dimensional electronic spectra from trajectory-based dynamics: pure-state Ehrenfest, spin-mapping, and mean classical path approaches
Annina Z. Lieberherr, Joseph Kelly, Johan E. Runeson +2
Two-dimensional electronic spectroscopy (2DES) provides a detailed picture of electronically nonadiabatic dynamics that can be interpreted with the aid of simulations. Here, we dev…
On decoherence in surface hopping: the nonadiabaticity threshold
Johan E. Runeson
This work presents a strategy to efficiently and safely account for decoherence in the fewest switches surface hopping method. Standard decoherence corrections often lead to too st…
Unraveling Exciton Trap Dynamics and Nonradiative Loss Pathways in Quantum Dots via Atomistic Simulations
Bokang Hou, Salvatore Gatto, Samuel L. Rudge +3
Surface defects in colloidal quantum dots are a major source of nonradiative losses, yet the microscopic mechanisms underlying exciton trapping and recombination remain elusive. He…
Nuclear quantum effects slow down the energy transfer in biological light-harvesting complexes
Johan E. Runeson, David E. Manolopoulos
We assess how quantum-mechanical effects associated with high-frequency chromophore vibrations influence excitation energy transfer in biological light-harvesting complexes. We beg…
Charge transport in organic semiconductors from the mapping approach to surface hopping
Johan E. Runeson, Thomas J. G. Drayton, David E. Manolopoulos
We describe how to simulate charge diffusion in organic semiconductors using a recently introduced mixed quantum-classical method, the mapping approach to surface hopping (MASH). I…
Using a multistate Mapping Approach to Surface Hopping to predict the Ultrafast Electron Diffraction signal of gas-phase cyclobutanone
Lewis Hutton, Andres Moreno Carrascosa, Andrew W. Prentice +4
Using the recently developed multistate mapping approach to surface hopping (multistate MASH) method combined with SA(3)-CASSCF(12,12)/aug-cc-pVDZ electronic structure calculations…
Exciton dynamics from the mapping approach to surface hopping: Comparison with Förster and Redfield theories
Johan E. Runeson, Thomas P. Fay, David E. Manolopoulos
We compare the recently introduced multi-state mapping approach to surface hopping (MASH) with the Förster and Redfield theories of excitation energy transfer. Whereas Förster theo…
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…
How Quantum is the Resonance Behavior in Vibrational Polariton Chemistry?
Marit R. Fiechter, Johan E. Runeson, Joseph E. Lawrence +1
Recent experiments in polariton chemistry have demonstrated that reaction rates can be modified by vibrational strong coupling to an optical cavity mode. Importantly, this modifica…
A multi-state mapping approach to surface hopping
Johan E. Runeson, David E. Manolopoulos
We describe a multiple electronic state adaptation of the mapping approach to surface hopping introduced recently by Mannouch and Richardson (J. Chem. Phys. 158, 104111 (2023)). Th…
On detailed balance in nonadiabatic dynamics: From spin spheres to equilibrium ellipsoids
Graziano Amati, Johan E. Runeson, Jeremy O. Richardson
Trajectory-based methods that propagate classical nuclei on multiple quantum electronic states are often used to simulate nonadiabatic processes in the condensed phase. A long-stan…
Quantum entanglement from classical trajectories
Johan E. Runeson, Jeremy O. Richardson
A long-standing challenge in mixed quantum-classical trajectory simulations is the treatment of entanglement between the classical and quantal degrees of freedom. We present a nove…
Generalized spin mapping for quantum-classical dynamics
Johan E. Runeson, Jeremy O. Richardson
We recently derived a spin-mapping approach for treating the nonadiabatic dynamics of a two-level system in a classical environment [J. Chem. Phys. 151, 044119 (2019)] based on the…
Spin-mapping approach for nonadiabatic molecular dynamics
Johan E. Runeson, Jeremy O. Richardson
We propose a trajectory-based method for simulating nonadiabatic dynamics in molecular systems with two coupled electronic states. Employing a quantum-mechanically exact mapping of…
Quantum symmetry from enhanced sampling methods
Johan Runeson, Marco Nava, Michele Parrinello
We address the problem of the minus sign sampling for two electron systems using the path integral approach. We show that this problem can be reexpressed as one of computing free e…
Surface acoustic wave unidirectional transducers for quantum applications
Maria K. Ekström, Thomas Aref, Johan Runeson +3
The conversion efficiency of electric microwave signals into surface acoustic waves in different types of superconducting transducers is studied with the aim of quantum application…