PCTDSE: A parallel Cartesian-grid-based TDSE solver for modeling laser-atom interactions

Published: 10-03-2017| Version 1 | DOI: 10.17632/9fxcd8wcmn.1
Yongsheng Fu,
Jiaolong Zeng,
Jianmin Yuan


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.