Description:MPI code for a 1D hydrogen molecole model
Abstract:The laser-matter interaction is not easy to treat using a purely theoretical and analytical approach. Conversely, in the last two decades, the numerical approach has made great improvements in providing a solution to the Time-Dependent Schroedinger Equation (TDSE) to even relatively complex systems such as small molecules.<br> In particular, our interest is focused on the study of the dynamics of one-dimensional H2 molecule, with both fixed and moving nuclei, in the presence of an intense laser field linearly polarized and aligned to the molecular axis. <br>The target of this investigation is the study of the radiation emitted by the system and the dependence of single and double ionization signals from the physical parameters of the laser pump. <br>The results obtained show that the profile of the ionization signals changes drastically going from fixed to moving nuclei. In particular double ionization signal is strongly increased in the case of moving nuclei, probably because the dynamics of nuclei reaches a region of enhanced ionization.<br> To achieve our aim, we have developed a parallel MPI 2D split-operator + Runge-Kutta-Fehlberg code in which the two electrons are considered quantum particles and the nuclei classical, either fixed or moving, particles. Furthermore, particular attention has been devoted to the evaluation of the single and double ionization signals by introducing specific spatial regions with moving boundaries which necessitates a dynamic allocation of physical parameters to each processor. We have also developed the parallel code for dealing with the full-quantum 1D-H2 molecule in which both elelctrons and nuclei are considered as quantum particles. We are investigatine the results.
<br>the C compiler;
<br>the Message-Passing Interface (MPI) library;
<br>the Fast Fourier Transform in the West (FFTW) library