Efficient method for simulating quantum electron dynamics under the time dependent Kohn-Sham equation

Details Efficient method for simulating quantum electron dynamics under the time dependent Kohn-Sham equation Efficient method for simulating quantum electron dynamics under the time dependent Kohn-Sham equation

2001-12-06

arxiv.org/abs/physics/0112015v2

Phys. Rev. E. Vol. 65, No 3, 036705 (2002).

Physics

Computational Physics

5 pages, 3 figures. Physical Review E, 2002, in press

Scientific paper

10.1103/PhysRevE.65.036705

A numerical scheme for solving the time-evolution of wave functions under the time dependent Kohn-Sham equation has been developed. Since the effective Hamiltonian depends on the wave functions, the wave functions and the effective Hamiltonian should evolve consistently with each other. For this purpose, a self-consistent loop is required at every time-step for solving the time-evolution numerically, which is computationally expensive. However, in this paper, we develop a different approach expressing a formal solution of the TD-KS equation, and prove that it is possible to solve the TD-KS equation efficiently and accurately by means of a simple numerical scheme without the use of any self-consistent loops.

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