Self-consistent trajectories for surface scattering via classical-quantal coupling
We present a set of coupled Schrödinger-Hamiltonian equations that may be solved to give self-consistent classical trajectories and quantal wave functions while conserving total energy and momentum during time-dependent simulations of electronic systems. As a first nontrivial application, we examine the collision of an atom with an infinite barrier. Our results clearly demonstrate the necessity for and importance of classical-quantal coupling in low-energy scattering. © 1987 The American Physical Society.
Publication Source (Journal or Book title)
Physical Review B
Schafer, K., Garcia, J., & Kwong, N. (1987). Self-consistent trajectories for surface scattering via classical-quantal coupling. Physical Review B, 36 (4), 1872-1876. https://doi.org/10.1103/PhysRevB.36.1872