Quantics: About the Code

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The QUANTICS package solves the time-dependent Schroedinger equation to simulate nuclear motion by propagating wavepackets. Various algorithms are possible, depending on the system of interest and the accuracy required. The focus of the package is the Multi-Configurational Time-Dependent Hartree (MCTDH) algorithm. The package grew out of the Heidelberg MCTDH Package.

QUANTICS has many new features compared to the older MCTDH packages. The main changes are the addition of the G-MCTDH algorithm and the direct dynamics DD-vMCG method. It also has an implementation of the real wavepacket propagation algorithm for scattering. The code is now Fortran 90 based with full dynamical allocation of memory. Parallelisation using OpenMP and MPI is made in many parts of the code. File structures have been updated. Version numbers are no longer appended to executable names. Automatic spline fits of data to provide potential functions.


In general, the input is made using ascii files. This enables a system to be set up with the minimum of effort. In particular, simple model system can be studied without any need to program. Options available include

Special features of the MCTDH wavepacket propagation are that: