Methods and Software QDCT: A New Strategy for Nonadiabatic Molecular Dynamics QDCT seamlessly enhances surface hopping accuracy without adding computational cost. (more…)By Mario Barbatti, 2 monthsSeptember 5, 2024 ago
Methods and Software Software ecosystem for surface hopping in Python Quantum mechanical and machine learning dynamics with MLatom (more…)By Mario Barbatti, 5 monthsJune 5, 2024 ago
Methods and Software Recommendations for velocity rescaling after hopping Benchmark compares different ways to rescale velocities in surface hopping. (more…)By Mario Barbatti, 10 monthsJanuary 12, 2024 ago
Photochemistry and photophysics Review Modeling charge and energy transfer in active environmentsSurface hopping is the leading approach to help understand excited molecules in active environments. (more…) By Mario Barbatti, 2 years ago
Photochemistry and photophysics Non-Kasha fluorescence of pyreneSimulation confirms pyrene spectral shoulder is from non-Kasha emission. (more…) By Mario Barbatti, 2 yearsOctober 21, 2022 ago
Methods and Software Newton-X platform for dynamics and ensemblesNew paper describing Newton-X. (more…) By Mario Barbatti, 2 years ago
Methods and Software Surface Hopping with Baeck-An CouplingsNew method enables nonadiabatic dynamics based on energy-gaps’ time-derivatives. (more…) By Mario Barbatti, 3 years ago
Methods and Software Does Velocity Adjustment Direction Affect Surface Hopping Dynamics?For a small trajectory number, errors are not significant. (more…) By Mario Barbatti, 4 years ago
Methods and Software Nonadiabatic Dynamics with Machine LearningMachine learning can reduce dynamics cost by a factor of ten. (more…) By Mario Barbatti, 6 yearsSeptember 14, 2018 ago
Quantum chemistry How Many Trajectories Should I Run?Want to do dynamics? This is how many trajectories you will need. (more…) By Mario Barbatti, 7 yearsApril 18, 2018 ago
Review Surface Hopping with DFT Excited StatesWhen and how to do surface hopping with DFT. By Mario Barbatti, 10 yearsFebruary 11, 2015 ago