Time-dependent embedding
arXiv:0712.2385 · doi:10.1088/0953-8984/20/9/095215
Abstract
A method of solving the time-dependent Schrödinger equation is presented, in which a finite region of space is treated explicitly, with the boundary conditions for matching the wave-functions on to the rest of the system replaced by an embedding term added on to the Hamiltonian. This time-dependent embedding term is derived from the Fourier transform of the energy-dependent embedding potential, which embeds the time-independent Schrödinger equation. Results are presented for a one-dimensional model of an atom in a time-varying electric field, the surface excitation of this model atom at a jellium surface in an external electric field, and the surface excitation of a bulk state.
31 pages, 13 figures