2 papers
physics.chem-ph2021
Statistical learning method for predicting density-matrix based electron dynamics
Prachi Gupta, Harish S. Bhat, Karnamohit Ranka +1
We develop a statistical method to learn a molecular Hamiltonian matrix from a time-series of electron density matrices. We extend our previous method to larger molecular systems b…
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…