79 citations · 107 across the 10 of their papers we have counts for
3 papers · 1 filter
Dynamic Learning of Correlation Potentials for a Time-Dependent Kohn-Sham System
Harish S. Bhat, Kevin Collins, Prachi Gupta +1
We develop methods to learn the correlation potential for a time-dependent Kohn-Sham (TDKS) system in one spatial dimension. We start from a low-dimensional two-electron system for…
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…
Influence of non-adiabatic effects on linear absorption spectra in the condensed phase: Methylene blue
Angus J. Dunnett, Duncan Gowland, Christine M. Isborn +2
Modeling linear absorption spectra of solvated chromophores is highly challenging as contributions are present both from coupling of the electronic states to nuclear vibrations and…