Quantum chemistry
Surface Hopping with Fully Correlated Methods
Better electron correlation can improve nonadiabatic dynamics—but it also introduces new numerical fragilities that we can’t ignore.
Machine learning
A Descriptor Is All You Need: ML tames the nonadiabatic beast
How a smart feature and a pinch of phase-fixing let machine learning predict nonadiabatic couplings like a pro.
Methods and Software
Surface Hopping Goes Periodic: A New Interface Between CP2K and NEWTON-X
A bridge between molecular and solid-state photochemistry, enabling excited-state dynamics in extended systems.
Methods and Software
QDCT: A New Strategy for Nonadiabatic Molecular Dynamics
QDCT seamlessly enhances surface hopping accuracy without adding computational cost.
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Methods and Software
Software ecosystem for surface hopping in Python
Quantum mechanical and machine learning dynamics with MLatom
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Methods and Software
Recommendations for velocity rescaling after hopping
Benchmark compares different ways to rescale velocities in surface hopping.
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Photochemistry and photophysics Review
Modeling charge and energy transfer in active environments
Surface hopping is the leading approach to help understand excited molecules in active environments.
Photochemistry and photophysics
Non-Kasha fluorescence of pyrene
Simulation confirms pyrene spectral shoulder is from non-Kasha emission.
Methods and Software
Surface Hopping with Baeck-An Couplings
New method enables nonadiabatic dynamics based on energy-gaps’ time-derivatives.
Methods and Software
Does Velocity Adjustment Direction Affect Surface Hopping Dynamics?
For a small trajectory number, errors are not significant.
Methods and Software
Nonadiabatic Dynamics with Machine Learning
Machine learning can reduce dynamics cost by a factor of ten.
Quantum chemistry
How Many Trajectories Should I Run?
Want to do dynamics? This is how many trajectories you will need. (more…)
