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Methods: MCTDH

MCTDH stands for Multi Configuration Time Dependent Hartree. MCTDH is a general algorithm to solve the time-dependent Schroedinger equation for multidimensional dynamical systems consisting of distinguishable particles. MCTDH can thus determine the quantal motion of the nuclei of a molecular system evolving on one or several coupled electronic potential energy surfaces. MCTDH by its very nature is an approximate method. However, it can be made as accurate as any competing method, but its numerical efficiency deteriorates with growing accuracy.

MCTDH is designed for treating multi-dimensional problems, in particular problems that are difficult or even impossible to attack in a conventional way.

MCTDH has the following advantages

The MCTDH algorithm can be very fast. In fact it may be several orders of magnitude faster than a conventional treatment. Whether MCTDH is fast or not depends on the system under consideration (see below).

The MCTDH algorithm is small, i.e it requires an amazingly small amount of central memory (RAM). The MCTDH representation of the wave function is also very compact, making it possible to store a large number of wave functions for later analysis.