Multi-configuration time-dependent Hartree

Multi-configuration time-dependent Hartree (MCTDH) is a general algorithm to solve the time-dependent Schrödinger 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.

However, it can be made as accurate as any competing method, but its numerical efficiency deteriorates with growing accuracy.

MCTDH will in general be best suited for systems with 4 to 12 degrees of freedom.

The MCTDH program package has recently been generalised to enable the propagation of density operators.