Time-dependent embedding

Details Time-dependent embedding Time-dependent embedding

2007-12-14

arxiv.org/abs/0712.2385v1

Physics

Condensed Matter

Materials Science

31 pages, 13 figures

Scientific paper

10.1088/0953-8984/20/9/095215

A method of solving the time-dependent Schr\"odinger 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 Schr\"odinger 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.

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