79 citations · 107 across the 10 of their papers we have counts for
11 papers
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…
Incorporating Memory into Propagation of 1-Electron Reduced Density Matrices
Harish S. Bhat, Hardeep Bassi, Karnamohit Ranka +1
For any linear system with unreduced dynamics governed by invertible propagators, we derive a closed, time-delayed, linear system for a reduced-dimensional quantity of interest. Th…
Elucidating the role of hydrogen bonding in the optical spectroscopy of the solvated green fluorescent protein chromophore: using machine learning to establish the importance of high-level electronic structure
Michael S. Chen, Yuezhi Mao, Andrew Snider +5
Hydrogen bonding interactions with chromophores in chemical and biological environments play a key role in determining their electronic absorption and relaxation processes, which a…
Simulating nuclear and electronic quantum effects in enzymes
Lu Wang, Christine M. Isborn, Thomas E. Markland
An accurate treatment of the structures and dynamics that lead to enhanced chemical reactivity in enzymes requires explicit treatment of both electronic and nuclear quantum effects…
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…