699 citations · 1.2k across the 23 of their papers we have counts for
Showing 2025Show all
3 papers · 1 filter
physics.chem-ph2025
Flexible Framework for Surface Hopping: From Hybrid Schemes for Machine Learning to Benchmarkable Nonadiabatic Dynamics
Jakub Martinka, Mikołaj Martyka, Biman Medhi +2
Nonadiabatic molecular dynamics is a key technique for investigating a broad range of photochemical and photophysical processes. Among the established approaches, surface hopping s…
physics.comp-ph2025★ 10 cited
A Descriptor Is All You Need: Accurate Machine Learning of Nonadiabatic Coupling Vectors
Jakub Martinka, Lina Zhang, Yi-Fan Hou +4
Nonadiabatic couplings (NACs) play a crucial role in modeling photochemical and photophysical processes with methods such as the widely used fewest-switches surface hopping (FSSH).…
physics.chem-ph2025★ 2 cited
Spin-free orbital entropy, mutual information, and correlation analysis
Jiri Pittner
Orbital entropies, pair entropies, and mutual information have become popular tools for analysis of strongly correlated wave functions. They can quantitatively measure how strongly…