3 papers
physics.chem-ph2026
Learning Memory-Dependent Neural Network Correlation Potentials for Accurate Electron Dynamics
Harish S. Bhat, Christine M. Isborn
Time-dependent density functional theory, though exact in theory, is in practice applied in an adiabatic approximation using exchange-correlation functionals with only local tempor…
math.OC2024
Nonlinear Optimal Control of Electron Dynamics within Hartree-Fock Theory
Harish S. Bhat, Hardeep Bassi, Christine M. Isborn
Consider the problem of determining the optimal applied electric field to drive a molecule from an initial state to a desired target state. For even moderately sized molecules, sol…
physics.chem-ph2024
Scalable learning of potentials to predict time-dependent Hartree-Fock dynamics
Harish S. Bhat, Prachi Gupta, Christine M. Isborn
We propose a framework to learn the time-dependent Hartree-Fock (TDHF) inter-electronic potential of a molecule from its electron density dynamics. Though the entire TDHF Hamiltoni…