Efficient Surface Hopping Approach for Modeling Charge Transport in Organic Semiconductors.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.1c00944
Abstract: The trajectory surface hopping (TSH) method is nowadays widely applied to study the charge/exciton transport process in organic semiconductors (OSCs). In the present study, we systematically examine the performance of two approximations in the fewest… read more here.
Keywords: reorganization; surface hopping; energy; charge ... See more keywords
Nonadiabatic Dynamics in a Continuous Circularly Polarized Laser Field with Floquet Phase-Space Surface Hopping.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00948
Abstract: Nonadiabatic chemical reactions involving continuous circularly polarized light (cw CPL) have not attracted as much attention as dynamics in unpolarized/linearly polarized light. However, including circularly (in contrast to linearly) polarized light allows one to effectively… read more here.
Keywords: floquet phase; phase space; surface hopping; nonadiabatic dynamics ... See more keywords
A Practical Approach to Wave Function Propagation, Hopping Probabilities, and Time Steps in Surface Hopping Calculations.
Sign Up to like & getrecommendations! Published in 2023 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.3c00126
Abstract: We compare several established approaches for propagating wave functions and calculating hopping probabilities within the fewest switches surface hopping (FSSH) algorithm for difficult cases with many electronic states and many trivial crossings. If only a… read more here.
Keywords: time; surface hopping; time steps; hopping probabilities ... See more keywords
FSSH-2: Fewest Switches Surface Hopping with Robust Switching Probability.
Sign Up to like & getrecommendations! Published in 2024 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.4c00089
Abstract: This study introduces the FSSH-2 scheme, a redefined and numerically stable adiabatic Fewest Switches Surface Hopping (FSSH) method for mixed quantum-classical dynamics. It reformulates the standard FSSH hopping probability without using nonadiabatic coupling vectors and… read more here.
Keywords: fewest switches; surface hopping; probability; fssh ... See more keywords
Energy-Conserving Surface Hopping for Auger Processes
Sign Up to like & getrecommendations! Published in 2024 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.4c00562
Abstract: Auger-type processes are ubiquitous in nanoscale materials because quantum confinement enhances Coulomb interactions, and there exist large densities of states. Modeling Auger processes requires the modification of nonadiabatic (NA) molecular dynamics algorithms to include transitions… read more here.
Keywords: auger; surface hopping; energy; auger processes ... See more keywords
Modeling the Evolution of Laser-Induced Electronic Coherences with Trajectory Surface Hopping
Sign Up to like & getrecommendations! Published in 2025 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.5c00531
Abstract: Current attosecond XUV/X-ray pulses and few-fs UV pulses, with bandwidths up to several eV, can excite molecules in a coherent superposition of electronic states. Theoretical modeling of the ensuing dynamics requires accounting for the coupled… read more here.
Keywords: surface hopping; modeling evolution; evolution laser; electronic coherences ... See more keywords
Velocity Rescaling in Surface Hopping Based on Atomic Contributions to Electronic Transitions
Sign Up to like & getrecommendations! Published in 2025 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.5c00737
Abstract: Surface hopping is a widely used method for simulating nonadiabatic dynamics, in which nuclear motion follows classical trajectories and electronic transitions occur stochastically. To ensure energy conservation during these transitions, atomic velocities must be adjusted.… read more here.
Keywords: surface hopping; electronic transitions; atomic contributions; velocity rescaling ... See more keywords
Enhanced Surface Hopping Method for Sampling Rare Nonadiabatic Events.
Sign Up to like & getrecommendations! Published in 2025 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.5c01461
Abstract: We present a new nonadiabatic event sampling method that combines the fewest switches surface hopping (FSSH) method with enhanced sampling technology. In this new method, a biasing function is introduced to drive dynamic trajectories to… read more here.
Keywords: surface hopping; method; rare nonadiabatic; enhanced surface ... See more keywords
Polaron Pair Formation in Neat Conjugated Polymers: A Surface Hopping Study
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.0c04962
Abstract: In order to elucidate the mechanism of polaron pair (PP) formation in neat conjugated polymers, we use Tully's fewest switches surface hopping (FSSH) method, which is based on the Pariser-Parr-Popl... read more here.
Keywords: polaron pair; conjugated polymers; formation neat; neat conjugated ... See more keywords
Surface Hopping Nested Instances Training Set for Excited-state Learning
Sign Up to like & getrecommendations! Published in 2025 at "Scientific Data"
DOI: 10.1038/s41597-025-05443-5
Abstract: Theoretical studies of molecular photochemistry and photophysics are essential for understanding fundamental natural processes but rely on computationally demanding quantum chemical calculations. This complexity limits both direct simulations and the development of machine learning (ML)… read more here.
Keywords: surface hopping; excited state; nested instances; hopping nested ... See more keywords
Surface hopping modeling of charge and energy transfer in active environments
Sign Up to like & getrecommendations! Published in 2023 at "Physical Chemistry Chemical Physics"
DOI: 10.1039/d3cp00247k
Abstract: An active environment is any atomic or molecular system changing a chromophore's nonadiabatic dynamics compared to the isolated molecule. The action of the environment on the chromophore occurs by changing the potential energy landscape and… read more here.
Keywords: charge energy; surface hopping; energy; charge ... See more keywords