QUANTICS
A computer package solving the nuclear time-dependent Schrödinger equation to study fundamental molecular reactivity. |

Quantics is a general purpose suite of codes designed to solve the time-dependent Schrödinger equation for molecular systems. It is based around accurate grid-based calculations and implements the powerful multi-configurational time-dependent Hartree algorithm in a number of different flavours. It also allows Gaussian Wavepacket propagations based on the G-MCTDH and vMCG algorithms, including the direct dynamics formulation of DD-vMCG to calculate potential surfaces on-the-fly. Trajectory based simulations of the evolving wavepacket are also possible, including trajectory surface hopping for non-adiabatic systems. For further details of the capabilities of the package see

The older Heidelberg MCTDH package is still available on request. See the following web site for full details. To MCTDH Home Page

Exercises to help learn the basic ideas of quantum dynamics and how
to use the program are available:

Exercise 1

Exercise 2

Exercise 3

Exercise 4

Exercise 5

Supporting Files

A Tutorial

- Theory Overview A brief overview of the main methods available in Quantics is given, with an aim of introducing the concepts and terms required to run calculations.
- Setting up the Input Part 1 To set up the input, a few things must be initially thought about. These include the coordinated to be used, the Hamiltonian etc.
- Setting up the Input Part 2 In the second part of setting up the input, the main two files required by Quantics to run a simulation are described, with examples.
- Analysing the Results After running a simulation, the output must be analysed to check that the simulation is reasonable and to obtain observables from the evolving wavepacket. Here, an overview of the basic analysis to be run and examples of the analyse programs avaialble is given.
- A Brief Demonstration In this final introductory video, a demonstration is given of how to run a and analyse a simulation.

Manual

Supporting Files