Repeating the simulations in the main text

Below, we discuss three alternative ways to redo the computations in this tutorial in Secs. S1.2.1, S1.2.2, and S1.2.3.

Sec. S1.2.1 describes how to redo all computations using supplied bash scripts and provides the easiest access, however, with little “under-the-hood” knowledge of the MCTDH-X software. Sec. S1.2.1 provides a directory tree with scripts that perform the computations and their visualization; this is a good starting point for exploring what happens, if parameters in the presupplied inputs are modified, see below and for help.

Sec. S1.2.2 describes how to redo the tutorial computations using the input files collected in this archive. Following our tutorial provides an understanding of what files are necessary to run a (series of) computation(s) with the MCTDH-X software.

Sec. S1.2.3 is a rough guide on how to redo the computations in the tutorial “from scratch”: the inputs are obtained by modifying the default input files distributed with the MCTDH-X software - the scripts and inputs in this archive are not used at all (or for reference purposes only). Eventually, doing (part of) the tutorial examples in this way provides the qualification to an independent use of the MCTDH-X software.