The Journal of chemical physics
Machine-learning graph convolutional electronic propagators.
Annabella E DeBernardo, Nicholas E Jackson
Published: 202610.1063/5.0305033
Abstract
We present a graph-based machine-learning framework for simulating the time evolution of electronic wavefunctions and densities in quantum systems. Inspired by parallels between time-dependent quantum propagators and spectral graph convolutions, we e…
Preview only. Read the full abstract at the source