2 papers
physics.chem-ph2025
Two-dimensional electronic spectroscopy in the condensed phase using equivariant transformer accelerated molecular dynamics simulations
Joseph Kelly, Frank Hu, Arianna Damiani +10
Two-dimensional electronic spectroscopy (2DES) provides rich information about how the electronic states of molecules, proteins, and solid-state materials interact with each other…
physics.chem-ph2024
Scalable learning of potentials to predict time-dependent Hartree-Fock dynamics
Harish S. Bhat, Prachi Gupta, Christine M. Isborn
We propose a framework to learn the time-dependent Hartree-Fock (TDHF) inter-electronic potential of a molecule from its electron density dynamics. Though the entire TDHF Hamiltoni…