Dynamic Learning of Correlation Potentials for a Time-Dependent Kohn-Sham System

no code implementations • 14 Dec 2021 • Harish S. Bhat, Kevin Collins, Prachi Gupta, Christine M. Isborn

We develop methods to learn the correlation potential for a time-dependent Kohn-Sham (TDKS) system in one spatial dimension.

Statistical learning method for predicting density-matrix based electron dynamics

no code implementations • 31 Jul 2021 • Prachi Gupta, Harish S. Bhat, Karnamohit Ranka, Christine M. Isborn

We develop a statistical method to learn a molecular Hamiltonian matrix from a time-series of electron density matrices.

regression Time Series +1

Machine Learning a Molecular Hamiltonian for Predicting Electron Dynamics

no code implementations • 19 Jul 2020 • Harish S. Bhat, Karnamohit Ranka, Christine M. Isborn

As a more rigorous test, we use the learned Hamiltonians to simulate electron dynamics in the presence of an applied electric field, extrapolating to a problem that is beyond the field-free training data.

BIG-bench Machine Learning Time Series +1