Ivan Kassal
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View article: Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics
Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics Open
Simulating the coupled electronic and nuclear response of a molecule to light excitation requires the application of nonadiabatic molecular dynamics. However, when faced with a specific photophysical or photochemical problem, selecting the…
View article: Engineering Quantum-Enhanced Transport by Supertransfer
Engineering Quantum-Enhanced Transport by Supertransfer Open
Collective behaviour of the components of a quantum system can significantly alter the rates of dynamical processes within the system. A paradigmatic collective effect is superradiance, the enhancement in the rate that radiation is emitted…
View article: Simulating open-system molecular dynamics on analog quantum computers
Simulating open-system molecular dynamics on analog quantum computers Open
Interactions of molecules with their environment influence the course and outcome of almost all chemical reactions. However, classical computers struggle to accurately simulate complicated molecule-environment interactions because of the s…
View article: Simulating open-system molecular dynamics on analog quantum computers
Simulating open-system molecular dynamics on analog quantum computers Open
Interactions of molecules with their environment influence the course and outcome of almost all chemical reactions. However, classical computers struggle to accurately simulate complicated molecule-environment interactions because of the s…
View article: Dataset for "Experimental Quantum Simulation of Chemical Dynamics"
Dataset for "Experimental Quantum Simulation of Chemical Dynamics" Open
The CSV files contain experimental data corresponding to figure 3 of the paper T. Navickas et al., "Experimental Quantum Simulation of Chemical Dynamics", arXiv:2409.04044 (2024) The contents of the files are described in README.txt.
View article: Delocalisation enables efficient charge generation in organic photovoltaics, even with little to no energetic offset
Delocalisation enables efficient charge generation in organic photovoltaics, even with little to no energetic offset Open
Simulations reveal that both charge and exciton delocalisation can significantly improve the efficiency of charge generation in organic photovoltaics and explain the failure of classical hopping approaches.
View article: Delocalisation enables efficient charge generation in organic photovoltaics, even with little to no energetic offset
Delocalisation enables efficient charge generation in organic photovoltaics, even with little to no energetic offset Open
Organic photovoltaics (OPVs) are promising candidates for solar-energy conversion, with device efficiencies continuing to increase. However, the precise mechanism of how charges separate in OPVs is not well understood because low dielectri…
View article: Light-harvesting efficiency cannot depend on optical coherence in the absence of orientational order
Light-harvesting efficiency cannot depend on optical coherence in the absence of orientational order Open
The coherence of light has been proposed as a quantum-mechanical control for enhancing light-harvesting efficiency. In particular, optical coherence can be manipulated by changing either the polarization state or spectral phase of the ligh…
View article: Fast and Accurate Simulations of Partially Delocalised Charge Separation in Organic Semiconductors
Fast and Accurate Simulations of Partially Delocalised Charge Separation in Organic Semiconductors Open
Accurate computational screening of candidate materials promises to accelerate the discovery of higher-efficiency organic photovoltaics (OPVs). However, modelling charge separation in OPVs is challenging because accurate models must includ…
View article: Direct observation of geometric phase in dynamics around a conical intersection
Direct observation of geometric phase in dynamics around a conical intersection Open
The CSV files contain experimental and theoretical data corresponding to figures 3 and A1 of the paper "Direct observation of geometric phase in dynamics around a conical intersection", available at arxiv:2211.07320. The contents of the fi…
View article: Direct observation of geometric phase in dynamics around a conical intersection
Direct observation of geometric phase in dynamics around a conical intersection Open
The CSV files contain experimental and theoretical data corresponding to figures 3 and A1 of the paper "Direct observation of geometric phase in dynamics around a conical intersection", available at arxiv:2211.07320. The contents of the fi…
View article: Predicting molecular vibronic spectra using time-domain analog quantum simulation
Predicting molecular vibronic spectra using time-domain analog quantum simulation Open
Analog quantum computers can calculate molecular vibronic spectra using time-domain simulation, with exponentially greater scalability than previous, frequency-domain approaches. An accurate, trapped-ion simulation of SO 2 validates the ap…
View article: Mechanism of delocalisation-enhanced exciton transport in disordered organic semiconductors
Mechanism of delocalisation-enhanced exciton transport in disordered organic semiconductors Open
Large exciton diffusion lengths generally improve the performance of organic semiconductor devices, since they enable energy to be transported farther during the exciton lifetime. However, the physics of exciton motion in disordered organi…
View article: Jumping kinetic Monte Carlo: Fast and accurate simulations of partially delocalised charge transport in organic semiconductors
Jumping kinetic Monte Carlo: Fast and accurate simulations of partially delocalised charge transport in organic semiconductors Open
Developing devices using disordered organic semiconductors requires accurate and practical models of charge transport. In these materials, charge transport occurs through partially delocalised states in an intermediate regime between local…
View article: Direct observation of geometric phase in dynamics around a conical intersection
Direct observation of geometric phase in dynamics around a conical intersection Open
Conical intersections are ubiquitous in chemistry and physics, often governing processes such as light harvesting, vision, photocatalysis, and chemical reactivity. They act as funnels between electronic states of molecules, allowing rapid …
View article: Predicting molecular vibronic spectra using time-domain analog quantum simulation
Predicting molecular vibronic spectra using time-domain analog quantum simulation Open
Spectroscopy is one of the most accurate probes of the molecular world. However, predicting molecular spectra accurately is computationally difficult because of the presence of entanglement between electronic and nuclear degrees of freedom…
View article: Even a little delocalization produces large kinetic enhancements of charge-separation efficiency in organic photovoltaics
Even a little delocalization produces large kinetic enhancements of charge-separation efficiency in organic photovoltaics Open
In organic photovoltaics, charges can separate efficiently even if their Coulomb attraction is an order of magnitude greater than the available thermal energy. Delocalization has been suggested to explain this fact, because it could increa…
View article: Even a little delocalisation produces large kinetic enhancements of charge-separation efficiency in organic photovoltaics
Even a little delocalisation produces large kinetic enhancements of charge-separation efficiency in organic photovoltaics Open
In organic photovoltaics, charges can separate efficiently despite their Coulomb attraction being an order of magnitude greater than the available thermal energy. Delocalisation has been suggested to explain this fact, because it could inc…
View article: Environmentally Improved Coherent Light Harvesting
Environmentally Improved Coherent Light Harvesting Open
Coherence-enhanced light harvesting has not been directly observed experimentally, despite theoretical evidence that coherence can significantly enhance light-harvesting performance. The main experimental obstacle has been the difficulty i…
View article: Delocalised kinetic Monte Carlo for simulating delocalisation-enhanced charge and exciton transport in disordered materials
Delocalised kinetic Monte Carlo for simulating delocalisation-enhanced charge and exciton transport in disordered materials Open
The first three-dimensional model of transport in moderately disordered materials shows that a little delocalisation can dramatically enhance mobilities.
View article: Partial delocalisation enhances the transport of charges and excitons
Partial delocalisation enhances the transport of charges and excitons Open
Charge transport is well understood in both highly ordered materials (band conduction) or highly disordered ones (hopping conduction). In moderately disordered materials---including many organic semiconductors---the approximations valid in…
View article: Classification of Coherent Enhancements of Light-Harvesting Processes
Classification of Coherent Enhancements of Light-Harvesting Processes Open
Several kinds of coherence have recently been shown to affect the performance of light-harvesting systems, in some cases significantly improving their efficiency. Here, we classify the possible mechanisms of coherent efficiency enhancement…
View article: Coherent and controllable enhancement of light-harvesting efficiency
Coherent and controllable enhancement of light-harvesting efficiency Open
Spectroscopic experiments have identified long-lived coherences in several\nlight-harvesting systems, suggesting that coherent effects may be relevant to\ntheir performance. However, there is limited experimental evidence of coherence\nenh…
View article: Why are photosynthetic reaction centres dimeric?
Why are photosynthetic reaction centres dimeric? Open
The dimerisation of photosynthetic reaction centres enhanced their efficiency by improving exciton transfer from an antenna.
View article: Generalised Marcus theory for multi-molecular delocalised charge transfer
Generalised Marcus theory for multi-molecular delocalised charge transfer Open
Transfer of charges delocalised over multiple molecules can be described using the properties of the component molecules.
View article: Entropy and Disorder Enable Charge Separation in Organic Solar Cells
Entropy and Disorder Enable Charge Separation in Organic Solar Cells Open
Although organic heterojunctions can separate charges with near-unity efficiency and on a subpicosecond time scale, the full details of the charge-separation process remain unclear. In typical models, the Coulomb binding between the electr…
View article: Geometry, Supertransfer, and Optimality in the Light Harvesting of Purple Bacteria
Geometry, Supertransfer, and Optimality in the Light Harvesting of Purple Bacteria Open
The remarkable rotational symmetry of the photosynthetic antenna complexes of purple bacteria has long been thought to enhance their light harvesting and excitation energy transport. We study the role of symmetry by modeling hypothetical a…
View article: Slower carriers limit charge generation in organic semiconductor light-harvesting systems
Slower carriers limit charge generation in organic semiconductor light-harvesting systems Open
Blends of electron-donating and -accepting organic semiconductors are widely used as photoactive materials in next-generation solar cells and photodetectors. The yield of free charges in these systems is often determined by the separation …