Tutorials

By default and unless otherwise specified, all parameters in the QMol-grid package are specified in atomic units.

Getting started

The following tutorials are intended to get new users familiarized with how to set simulations up, interact, and recover results from the QMol-grid package. We recommend doing these tutorials in order

Ground-state Schrödinger equation

• Tutorial 1: Schrödinger Equation ground state
• Tutorial 2: Input parameters and output variables for ground-state Schrödinger equation calculations

Time-dependent Schrödinger equation

• Tutorial 3: Time-dependent Schrödinger equation
• Tutorial 4: Input parameters and output variables for time-dependent Schrödinger equation calculations

Ground-state density-functional theory

• Tutorial 5: Density-functional theory ground state

Time-dependent density-functional theory

• Tutorial 6: Time-dependent density-functional theory
• Tutorial 7: Input parameters and output variables for time-dependent density-functional theory calculations

Simulation examples

The following tutorials present examples of simulations carried out with the QMol-grid package

• Under construction; see the main documentation for sample scripts illustrating the various features of the QMol-grid package