Jia-Xiang Li

Accurately Generalizing Deep-Learning Hamiltonian Methods to Plane-Wave Density Functional Theory

A projectability-guided construction of nonorthogonal AO Hamiltonians from a small, selected set of PW eigenstates and eigenvalues is proposed, which broadens the range of PW DFT calculations available for AO Hamiltonian learning and enables compact, accurate training targets for developing more widely applicable elect...