79 citations · 107 across the 10 of their papers we have counts for
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physics.comp-ph2020
Machine Learning a Molecular Hamiltonian for Predicting Electron Dynamics
Harish S. Bhat, Karnamohit Ranka, Christine M. Isborn
We develop a computational method to learn a molecular Hamiltonian matrix from matrix-valued time series of the electron density. As we demonstrate for three small molecules, the r…
physics.chem-ph2020
Exploiting machine learning to efficiently predict multidimensional optical spectra in complex environments
Michael S. Chen, Tim J. Zuehlsdorff, Tobias Morawietz +2
The excited state dynamics of chromophores in complex environments determine a range of vital biological and energy capture processes. Time-resolved, multidimensional optical spect…