Simon P. Neville

Adiabatic Populations for High-Dimensional Quantum Simulations Using Matrix Product State Sampling

Abstract Electronic state populations are central quantities in nonadiabatic dynamics, with different electronic representations conveying different information. The populations of diabatic states, which preserve electronic character, offer chemically intuitive interpretations of...

Frequency-resolved ultrafast electron diffraction: visualizing vibrational dynamics in frequency- and real-space

Ultrafast electron diffraction (UED) provides direct information on changes in molecular structure following photoexcitation. However, identifying the individual vibrational motions contributing to these structural dynamics remains challenging from time-dependent electron...