Jia-Ning Zhou

A Three-Head Hamiltonian-consistent neural network for nonadiabatic time-dependent density functional theory dynamics

The exact exchange-correlation potential vxc in time-dependent density functional theory is a causal functional of the full density history, a dependence that widely used adiabatic approximations discard. We ask whether this history dependence can be approximated by a learnable finite-dimensional memory state while ret...