دانلود رایگان مقاله PCTDSE: حل کننده TDSE مبتنی بر گرید دکارتی برای مدل سازی برهمکنش لیزری - اتمی

Abstract

We present a parallel Cartesian-grid-based time-dependent Schrödinger equation (TDSE) solver for modeling laser–atom interactions. It can simulate the single-electron dynamics of atoms in arbitrary time-dependent vector potentials. We use a split-operator method combined with fast Fourier transforms (FFT), on a three-dimensional (3D) Cartesian grid. Parallelization is realized using a 2D decomposition strategy based on the Message Passing Interface (MPI) library, which results in a good parallel scaling on modern supercomputers. We give simple applications for the hydrogen atom using the benchmark problems coming from the references and obtain repeatable results. The extensions to other laser–atom systems are straightforward with minimal modifications of the source code.

9. Conclusions

In this paper we have presented the PCTDSE package for modeling laser–atom interactions. It solves the time-dependent Schrödinger equation on a 3D Cartesian using the split-operator method and a 2D domain decomposition strategy. It is devised relying on the 2DECOMP&FFT library which supports largescale simulations making use of thousands of cores on major supercomputers. A detailed description of the package is included. Four examples using the hydrogen atom are given to illustrate the applications of the package. With a modification of the atom and laser modules, the package is easily extended to other systems.