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. 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 multi-dimensional problems, in particular for problems that are difficult or even impossible to attack in a conventional way. There is no or only little gain when treating systems with less than three
degrees of freedom
Degrees of freedom (often abbreviated df or DOF) refers to the number of independent variables or parameters of a thermodynamic system. In various scientific fields, the word "freedom" is used to describe the limits to which physical movement or ...
by MCTDH. MCTDH will in general be best suited for systems with 4 to 12 degrees of freedom. Because of hardware limitations it may in general not be possible to treat much larger systems. For a certain class of problems, however, one can go much further. The MCTDH program package has recently been generalised to enable the propagation of
density operators.
References
*
*
*
External links
The Heidelberg MCTDH Homepage
Quantum chemistry
Scattering
{{scattering-stub