Fast and stable method for simulating quantum electron dynamics

Abstract

A fast and stable method is formulated to compute the time evolution of a wavefunction by numerically solving the time-dependent Schr{ö}dinger equation. This method is a real space/real time evolution method implemented by several computational techniques such as Suzuki's exponential product, Cayley's form, the finite differential method and an operator named adhesive operator. This method conserves the norm of the wavefunction, manages periodic conditions and adaptive mesh refinement technique, and is suitable for vector- and parallel-type supercomputers. Applying this method to some simple electron dynamics, we confirmed the efficiency and accuracy of the method for simulating fast time-dependent quantum phenomena.

10 pages, 35 eps figures

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