Examples and Tutorials

This section provides practical examples and tutorials for using gauNEGF.

Basic Examples

1. Ethane Molecule (Ethane Molecule Tutorial)

   • Simple molecular junction

   • Basic transmission calculation

   • IV characteristics

2. Integration Methods (Integration Demo)

   • Energy-independent vs energy-dependent integration

   • Convergence testing and optimization

   • Performance analysis with examples

   • Detailed step-by-step tutorial

Advanced Examples

1. Silicon Nanowire (Silicon Nanowire Tutorial)

   • Extended systems

   • Band structure effects

   • Realistic contacts

2. Advanced Topics (Advanced Examples)

   • Spin transport

   • Finite bias

   • Temperature effects

Example Files

All example files are available in the examples/ directory:

examples/
├── ethane.gjf          # Ethane molecule input file
├── Si2.gjf             # Si2 input file
├── SiNanowire12.gjf    # 12-atom Si Nanowire input file
├── IntegralDemo.ipynb  # Integration methods tutorial
└── SiNEGF.py           # Silicon nanowire example